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


COMGENEX-ZINC06722370

 MMsINC code: MMs01193017
Type: Neutral
Formula: C27H29N3O2
SMILES:   O(C)c1cc2c([nH]cc2C(C(C)c2ccccc2)CC(=O)NCCc2ncccc2)cc1
InChI:   InChI=1/C27H29N3O2/c1-19(20-8-4-3-5-9-20)23(17-27(31)29-15-13-21-10-6-7-14-28-21)25-18-30-26-12-11-22(32-2)16-24(25)26/h3-12,14,16,18-19,23,30H,13,15,17H2,1-2H3,(H,29,31)/t19-,23+/m1/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)=96.4872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.548 g/mol  logS: -5.07143  SlogP: 5.20777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112604  Sterimol/B1: 2.13512  Sterimol/B2: 2.57989  Sterimol/B3: 6.4497
  Sterimol/B4: 10.874  Sterimol/L: 18.9787 
 
 Surface and Volume Properties
  Accessible surface: 752.105  Positive charged surface: 529.734  Negative charged surface: 222.09  Volume: 435.625
  Hydrophobic surface: 646.617  Hydrophilic surface: 105.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.