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


COMGENEX-ZINC04793242

 MMsINC code: MMs01161107
Type: Neutral
Formula: C27H35N3O2
SMILES:   O=C(N(CCCC)CC(=O)N(Cc1ccccc1)CCc1c2c([nH]c1)cccc2)C(C)C
InChI:   InChI=1/C27H35N3O2/c1-4-5-16-30(27(32)21(2)3)20-26(31)29(19-22-11-7-6-8-12-22)17-15-23-18-28-25-14-10-9-13-24(23)25/h6-14,18,21,28H,4-5,15-17,19-20H2,1-3H3

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)=91.4028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.596 g/mol  logS: -5.06597  SlogP: 5.29027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13456  Sterimol/B1: 3.15836  Sterimol/B2: 6.00751  Sterimol/B3: 6.06799
  Sterimol/B4: 8.20421  Sterimol/L: 18.7657 
 
 Surface and Volume Properties
  Accessible surface: 757.476  Positive charged surface: 486.759  Negative charged surface: 266.454  Volume: 457.875
  Hydrophobic surface: 617.748  Hydrophilic surface: 139.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.