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COMGENEX-ZINC04708032

 MMsINC code: MMs01153316
Type: Neutral
Formula: C25H26N4O2
SMILES:   O=C(N(CCC(=O)NC(c1ccccc1)c1ccccc1)C1CC1)c1ncc(nc1)C
InChI:   InChI=1/C25H26N4O2/c1-18-16-27-22(17-26-18)25(31)29(21-12-13-21)15-14-23(30)28-24(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-11,16-17,21,24H,12-15H2,1H3,(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.509 g/mol  logS: -3.51772  SlogP: 3.78102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109899  Sterimol/B1: 2.05798  Sterimol/B2: 4.05065  Sterimol/B3: 4.76064
  Sterimol/B4: 10.3865  Sterimol/L: 15.6511 
 
 Surface and Volume Properties
  Accessible surface: 687.49  Positive charged surface: 442.179  Negative charged surface: 245.311  Volume: 413.25
  Hydrophobic surface: 580.102  Hydrophilic surface: 107.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.