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ENAMINE-ZINC05127544

 MMsINC code: MMs01590701
Type: Neutral
Formula: C20H17ClN2O
SMILES:   Clc1cc2N=C/3N(CC\C\3=C/c3ccc(cc3)CC)C(=O)c2cc1
InChI:   InChI=1/C20H17ClN2O/c1-2-13-3-5-14(6-4-13)11-15-9-10-23-19(15)22-18-12-16(21)7-8-17(18)20(23)24/h3-8,11-12H,2,9-10H2,1H3/b15-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.3644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.822 g/mol  logS: -6.12296  SlogP: 4.87547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264684  Sterimol/B1: 2.43033  Sterimol/B2: 4.01168  Sterimol/B3: 4.73954
  Sterimol/B4: 5.27444  Sterimol/L: 18.6037 
 
 Surface and Volume Properties
  Accessible surface: 586.449  Positive charged surface: 327.412  Negative charged surface: 259.037  Volume: 318.25
  Hydrophobic surface: 505.319  Hydrophilic surface: 81.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.