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CHEMBRIDGE-ZINC04701009

 MMsINC code: MMs00778008
Type: Neutral
Formula: C25H22N4O2
SMILES:   O=C(Nc1n(ncc1C(=O)Nc1cc(ccc1)C)-c1ccccc1)c1ccccc1C
InChI:   InChI=1/C25H22N4O2/c1-17-9-8-11-19(15-17)27-25(31)22-16-26-29(20-12-4-3-5-13-20)23(22)28-24(30)21-14-7-6-10-18(21)2/h3-16H,1-2H3,(H,27,31)(H,28,30)

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Potential Energy
Epot(MMFF94)=158.363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.477 g/mol  logS: -6.73787  SlogP: 4.99374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0723106  Sterimol/B1: 3.22591  Sterimol/B2: 4.76786  Sterimol/B3: 5.30318
  Sterimol/B4: 7.35288  Sterimol/L: 17.9645 
 
 Surface and Volume Properties
  Accessible surface: 688.63  Positive charged surface: 403.693  Negative charged surface: 284.938  Volume: 399.625
  Hydrophobic surface: 631.879  Hydrophilic surface: 56.751
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.