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CHEMDIV-ZINC06772644

 MMsINC code: MMs01020246
Type: Neutral
Formula: C25H26N4O2
SMILES:   O(C)c1ccccc1-c1nn2c(N=C(C)C(CCC(=O)NCc3ccccc3)=C2C)c1
InChI:   InChI=1/C25H26N4O2/c1-17-20(13-14-25(30)26-16-19-9-5-4-6-10-19)18(2)29-24(27-17)15-22(28-29)21-11-7-8-12-23(21)31-3/h4-12,15H,13-14,16H2,1-3H3,(H,26,30)

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Potential Energy
Epot(MMFF94)=113.538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.509 g/mol  logS: -5.37622  SlogP: 5.2587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0544701  Sterimol/B1: 2.46234  Sterimol/B2: 4.03549  Sterimol/B3: 4.40922
  Sterimol/B4: 9.0033  Sterimol/L: 21.5541 
 
 Surface and Volume Properties
  Accessible surface: 744.273  Positive charged surface: 460.405  Negative charged surface: 283.869  Volume: 410.625
  Hydrophobic surface: 656.564  Hydrophilic surface: 87.709
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.