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ASINEX-ZINC01329964

 MMsINC code: MMs00236946
Type: Neutral
Formula: C19H20ClN3O2
SMILES:   Clc1ccc(cc1)CNC(=O)C1N(CCC1)C(=O)Nc1ccccc1
InChI:   InChI=1/C19H20ClN3O2/c20-15-10-8-14(9-11-15)13-21-18(24)17-7-4-12-23(17)19(25)22-16-5-2-1-3-6-16/h1-3,5-6,8-11,17H,4,7,12-13H2,(H,21,24)(H,22,25)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.841 g/mol  logS: -4.54934  SlogP: 3.9191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0494148  Sterimol/B1: 2.39033  Sterimol/B2: 3.1737  Sterimol/B3: 3.43534
  Sterimol/B4: 9.24842  Sterimol/L: 18.8287 
 
 Surface and Volume Properties
  Accessible surface: 635.459  Positive charged surface: 372.169  Negative charged surface: 263.291  Volume: 336
  Hydrophobic surface: 575.855  Hydrophilic surface: 59.604
 
 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.