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


PUBCHEM-ZINC04599650

 MMsINC code: MMs03139989
Type: Neutral
Formula: C27H29N3O2
SMILES:   O=C(Nc1ccc(cc1)C(=O)N\N=C(/CCCCC)\c1ccccc1)c1cc(ccc1)C
InChI:   InChI=1/C27H29N3O2/c1-3-4-6-14-25(21-11-7-5-8-12-21)29-30-27(32)22-15-17-24(18-16-22)28-26(31)23-13-9-10-20(2)19-23/h5,7-13,15-19H,3-4,6,14H2,1-2H3,(H,28,31)(H,30,32)/b29-25-

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)=141.688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.548 g/mol  logS: -8.03565  SlogP: 5.96172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0181217  Sterimol/B1: 2.69491  Sterimol/B2: 3.29201  Sterimol/B3: 4.30842
  Sterimol/B4: 7.59626  Sterimol/L: 25.0606 
 
 Surface and Volume Properties
  Accessible surface: 788.834  Positive charged surface: 472.649  Negative charged surface: 316.185  Volume: 439.5
  Hydrophobic surface: 670.081  Hydrophilic surface: 118.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.