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


CHEMBRIDGE-ZINC00755153

 MMsINC code: MMs00643657
Type: Neutral
Formula: C27H28N2O
SMILES:   O=C(N1CCN(CC1)C(c1ccccc1)c1ccccc1)C1CC1c1ccccc1
InChI:   InChI=1/C27H28N2O/c30-27(25-20-24(25)21-10-4-1-5-11-21)29-18-16-28(17-19-29)26(22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-15,24-26H,16-20H2/t24-,25-/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)=146.91 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.534 g/mol  logS: -5.05067  SlogP: 4.8194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0888884  Sterimol/B1: 3.51184  Sterimol/B2: 4.14232  Sterimol/B3: 4.40961
  Sterimol/B4: 7.52952  Sterimol/L: 16.2356 
 
 Surface and Volume Properties
  Accessible surface: 693.256  Positive charged surface: 443.784  Negative charged surface: 249.471  Volume: 412.375
  Hydrophobic surface: 667.188  Hydrophilic surface: 26.068
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00643658
CHEMBRIDGE-ZINC00755153