logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


NCID-ZINC05124702

 MMsINC code: MMs02443845
Type: Neutral
Formula: C34H30N4
SMILES:   N(C(\C=C/c1ccccc1)C#N)c1ccc(cc1)CCc1ccc(NC(\C=C/c2ccccc2)C#N
)cc1
InChI:   InChI=1/C34H30N4/c35-25-33(23-17-27-7-3-1-4-8-27)37-31-19-13-29(14-20-31)11-12-30-15-21-32(22-16-30)38-34(26-36)24-18-28-9-5-2-6-10-28/h1-10,13-24,33-34,37-38H,11-12H2/b23-17-,24-18-/t33-,34-/m0/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=186.025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 494.642 g/mol  logS: -8.77128  SlogP: 7.50671  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0875697  Sterimol/B1: 2.93343  Sterimol/B2: 3.3361  Sterimol/B3: 7.37506
  Sterimol/B4: 8.48447  Sterimol/L: 21.8753 
 
 Surface and Volume Properties
  Accessible surface: 854.722  Positive charged surface: 462.117  Negative charged surface: 392.606  Volume: 515.625
  Hydrophobic surface: 671.514  Hydrophilic surface: 183.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.