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COMGENEX-ZINC04506354

 MMsINC code: MMs01142739
Type: Neutral
Formula: C25H31N3O2
SMILES:   O=C1N(C)C(=Nc2c1cccc2)C(N(C(=O)c1ccccc1)CCCCCC)CC
InChI:   InChI=1/C25H31N3O2/c1-4-6-7-13-18-28(24(29)19-14-9-8-10-15-19)22(5-2)23-26-21-17-12-11-16-20(21)25(30)27(23)3/h8-12,14-17,22H,4-7,13,18H2,1-3H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.542 g/mol  logS: -6.52356  SlogP: 5.3035  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.454086  Sterimol/B1: 2.30156  Sterimol/B2: 5.95528  Sterimol/B3: 6.08777
  Sterimol/B4: 10.9164  Sterimol/L: 14.5096 
 
 Surface and Volume Properties
  Accessible surface: 695.682  Positive charged surface: 456.506  Negative charged surface: 239.176  Volume: 418.375
  Hydrophobic surface: 603.989  Hydrophilic surface: 91.693
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.