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COMGENEX-ZINC01500681

 MMsINC code: MMs01128790
Type: Neutral
Formula: C25H26N4O2
SMILES:   O(C)c1cc(ccc1)C(=O)N1Cc2c(nc(nc2N2CCCC2)-c2ccccc2)CC1
InChI:   InChI=1/C25H26N4O2/c1-31-20-11-7-10-19(16-20)25(30)29-15-12-22-21(17-29)24(28-13-5-6-14-28)27-23(26-22)18-8-3-2-4-9-18/h2-4,7-11,16H,5-6,12-15,17H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.509 g/mol  logS: -5.95966  SlogP: 4.21727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140297  Sterimol/B1: 2.39097  Sterimol/B2: 5.52689  Sterimol/B3: 6.34211
  Sterimol/B4: 6.94724  Sterimol/L: 18.2803 
 
 Surface and Volume Properties
  Accessible surface: 691.017  Positive charged surface: 479.633  Negative charged surface: 205.859  Volume: 406
  Hydrophobic surface: 618.644  Hydrophilic surface: 72.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.