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CHEMDIV-ZINC04901112

 MMsINC code: MMs00962107
Type: Neutral
Formula: C25H26N4O2
SMILES:   O(C)c1ccc(cc1)Cn1c2ncccc2nc1CCC(=O)NCCc1ccccc1
InChI:   InChI=1/C25H26N4O2/c1-31-21-11-9-20(10-12-21)18-29-23(28-22-8-5-16-27-25(22)29)13-14-24(30)26-17-15-19-6-3-2-4-7-19/h2-12,16H,13-15,17-18H2,1H3,(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.0219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.509 g/mol  logS: -5.2465  SlogP: 4.04604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0471329  Sterimol/B1: 2.35344  Sterimol/B2: 2.49491  Sterimol/B3: 4.88501
  Sterimol/B4: 11.8704  Sterimol/L: 19.4577 
 
 Surface and Volume Properties
  Accessible surface: 747.034  Positive charged surface: 505.205  Negative charged surface: 241.829  Volume: 415.875
  Hydrophobic surface: 654.084  Hydrophilic surface: 92.95
 
 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.