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ASINEX-ZINC04731826

 MMsINC code: MMs00367150
Type: Neutral
Formula: C19H18ClN3O3
SMILES:   Clc1ccc(N2CC(CC2=O)C(=O)Nc2cc(NC(=O)C)ccc2)cc1
InChI:   InChI=1/C19H18ClN3O3/c1-12(24)21-15-3-2-4-16(10-15)22-19(26)13-9-18(25)23(11-13)17-7-5-14(20)6-8-17/h2-8,10,13H,9,11H2,1H3,(H,21,24)(H,22,26)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.7531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.824 g/mol  logS: -4.20839  SlogP: 3.29  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0280572  Sterimol/B1: 2.23506  Sterimol/B2: 3.20805  Sterimol/B3: 4.66439
  Sterimol/B4: 6.19801  Sterimol/L: 21.4781 
 
 Surface and Volume Properties
  Accessible surface: 628.216  Positive charged surface: 336.422  Negative charged surface: 291.794  Volume: 335
  Hydrophobic surface: 505.295  Hydrophilic surface: 122.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.