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NCID-ZINC05808460

 MMsINC code: MMs02498501
Type: Neutral
Formula: C25H22ClN3O
SMILES:   ClCCN1C=CC(=NC1=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C25H22ClN3O/c26-17-19-29-18-16-23(27-24(29)30)28-25(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-16,18H,17,19H2,(H,27,28,30)

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Potential Energy
Epot(MMFF94)=127.779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.924 g/mol  logS: -6.47081  SlogP: 5.4662  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.289875  Sterimol/B1: 2.55907  Sterimol/B2: 4.86891  Sterimol/B3: 5.6781
  Sterimol/B4: 9.06392  Sterimol/L: 17.2312 
 
 Surface and Volume Properties
  Accessible surface: 649.32  Positive charged surface: 349.937  Negative charged surface: 299.383  Volume: 397.25
  Hydrophobic surface: 547.628  Hydrophilic surface: 101.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.