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ASINEX-ZINC01346859

 MMsINC code: MMs00242071
Type: Neutral
Formula: C19H20ClN3O2
SMILES:   Clc1cc(NC(=O)N2CCCC2C(=O)Nc2cc(ccc2)C)ccc1
InChI:   InChI=1/C19H20ClN3O2/c1-13-5-2-7-15(11-13)21-18(24)17-9-4-10-23(17)19(25)22-16-8-3-6-14(20)12-16/h2-3,5-8,11-12,17H,4,9-10H2,1H3,(H,21,24)(H,22,25)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.3429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.841 g/mol  logS: -5.07922  SlogP: 4.28342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0932929  Sterimol/B1: 3.03198  Sterimol/B2: 4.89502  Sterimol/B3: 5.41903
  Sterimol/B4: 8.07865  Sterimol/L: 15.7734 
 
 Surface and Volume Properties
  Accessible surface: 627.841  Positive charged surface: 365.782  Negative charged surface: 262.059  Volume: 334.125
  Hydrophobic surface: 577.05  Hydrophilic surface: 50.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.