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COMGENEX-ZINC04827622

 MMsINC code: MMs01163923
Type: Neutral
Formula: C25H36N4O2
SMILES:   O=C(N(Cc1n(ccc1)C)C1CC1)CN(C(CC)C)C(=O)Nc1ccc(cc1)C(C)C
InChI:   InChI=1/C25H36N4O2/c1-6-19(4)28(25(31)26-21-11-9-20(10-12-21)18(2)3)17-24(30)29(22-13-14-22)16-23-8-7-15-27(23)5/h7-12,15,18-19,22H,6,13-14,16-17H2,1-5H3,(H,26,31)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.4009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.589 g/mol  logS: -4.55976  SlogP: 5.5977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0969692  Sterimol/B1: 2.34524  Sterimol/B2: 3.22855  Sterimol/B3: 5.47808
  Sterimol/B4: 11.342  Sterimol/L: 17.4262 
 
 Surface and Volume Properties
  Accessible surface: 729.925  Positive charged surface: 486.232  Negative charged surface: 243.692  Volume: 446.875
  Hydrophobic surface: 558.728  Hydrophilic surface: 171.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.