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CHEMBRIDGE-ZINC01158205

 MMsINC code: MMs00674964
Type: Neutral
Formula: C23H24N2O2
SMILES:   O=C(N1CCCCC1)/C(/NC(=O)\C=C\c1ccccc1)=C/c1ccccc1
InChI:   InChI=1/C23H24N2O2/c26-22(15-14-19-10-4-1-5-11-19)24-21(18-20-12-6-2-7-13-20)23(27)25-16-8-3-9-17-25/h1-2,4-7,10-15,18H,3,8-9,16-17H2,(H,24,26)/b15-14+,21-18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.457 g/mol  logS: -5.19683  SlogP: 3.8696  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0772738  Sterimol/B1: 3.91493  Sterimol/B2: 4.21629  Sterimol/B3: 4.23002
  Sterimol/B4: 6.32873  Sterimol/L: 18.8018 
 
 Surface and Volume Properties
  Accessible surface: 640.283  Positive charged surface: 393.45  Negative charged surface: 246.833  Volume: 365
  Hydrophobic surface: 591.885  Hydrophilic surface: 48.398
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.