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COMGENEX-ZINC06771338

 MMsINC code: MMs01204297
Type: Neutral
Formula: C25H36N4O2
SMILES:   O=C(N1CCn2c(ccc2)C1c1ccc(cc1)C)CN(CC(C)C)C(=O)NC(C)(C)C
InChI:   InChI=1/C25H36N4O2/c1-18(2)16-28(24(31)26-25(4,5)6)17-22(30)29-15-14-27-13-7-8-21(27)23(29)20-11-9-19(3)10-12-20/h7-13,18,23H,14-17H2,1-6H3,(H,26,31)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.8987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.589 g/mol  logS: -3.92601  SlogP: 4.55612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0889083  Sterimol/B1: 2.11844  Sterimol/B2: 2.97989  Sterimol/B3: 4.61783
  Sterimol/B4: 10.273  Sterimol/L: 15.5705 
 
 Surface and Volume Properties
  Accessible surface: 744.324  Positive charged surface: 493.788  Negative charged surface: 250.535  Volume: 442.75
  Hydrophobic surface: 606.918  Hydrophilic surface: 137.406
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.