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COMGENEX-ZINC06682870

MMsINC code: MMs01181024

Type: Neutral
Formula: C25H21N3O
SMILES:   O=C(N(Cc1cc(ccc1)-c1ccccc1)Cc1cccnc1)c1ccncc1
InChI:   InChI=1/C25H21N3O/c29-25(23-11-14-26-15-12-23)28(19-21-7-5-13-27-17-21)18-20-6-4-10-24(16-20)22-8-2-1-3-9-22/h1-17H,18-19H2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=146.559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.463 g/mol  logS: -4.87092  SlogP: 5.519  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140533  Sterimol/B1: 2.61837  Sterimol/B2: 5.83159  Sterimol/B3: 6.24329
  Sterimol/B4: 6.70174  Sterimol/L: 15.527 
 
 Surface and Volume Properties
  Accessible surface: 634.337  Positive charged surface: 379.49  Negative charged surface: 244.732  Volume: 378.75
  Hydrophobic surface: 564.215  Hydrophilic surface: 70.122
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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

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Ions/Tautomers related molecules: no related molecules available.