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COMGENEX-ZINC04605694

 MMsINC code: MMs01151382
Type: Neutral
Formula: C25H32N4O2
SMILES:   O=C1N(CCC)C(=Nc2c1cccc2)C(N(CCCC)C(=O)Nc1cc(ccc1)C)C
InChI:   InChI=1/C25H32N4O2/c1-5-7-16-28(25(31)26-20-12-10-11-18(3)17-20)19(4)23-27-22-14-9-8-13-21(22)24(30)29(23)15-6-2/h8-14,17,19H,5-7,15-16H2,1-4H3,(H,26,31)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.2365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.557 g/mol  logS: -6.19143  SlogP: 5.61352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.253543  Sterimol/B1: 2.51228  Sterimol/B2: 2.63563  Sterimol/B3: 7.13304
  Sterimol/B4: 12.0029  Sterimol/L: 17.0034 
 
 Surface and Volume Properties
  Accessible surface: 734.977  Positive charged surface: 472.944  Negative charged surface: 262.034  Volume: 428.875
  Hydrophobic surface: 620.984  Hydrophilic surface: 113.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.