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CHEMDIV-ZINC01152073

 MMsINC code: MMs00863382
Type: Neutral
Formula: C25H22N4O2
SMILES:   O=C(Nc1n(ncc1C(=O)Nc1ccc(cc1)C)-c1ccccc1)c1ccccc1C
InChI:   InChI=1/C25H22N4O2/c1-17-12-14-19(15-13-17)27-25(31)22-16-26-29(20-9-4-3-5-10-20)23(22)28-24(30)21-11-7-6-8-18(21)2/h3-16H,1-2H3,(H,27,31)(H,28,30)

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Potential Energy
Epot(MMFF94)=158.316 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: 0.0642371  Sterimol/B1: 3.72642  Sterimol/B2: 4.29757  Sterimol/B3: 6.1139
  Sterimol/B4: 6.67551  Sterimol/L: 18.4324 
 
 Surface and Volume Properties
  Accessible surface: 688.049  Positive charged surface: 401.229  Negative charged surface: 286.821  Volume: 397.375
  Hydrophobic surface: 629.436  Hydrophilic surface: 58.613
 
 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.