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ASINEX-ZINC01346835

 MMsINC code: MMs00242054
Type: Neutral
Formula: C19H20ClN3O2
SMILES:   Clc1cc(NC(=O)N2CCCC2C(=O)Nc2ccc(cc2)C)ccc1
InChI:   InChI=1/C19H20ClN3O2/c1-13-7-9-15(10-8-13)21-18(24)17-6-3-11-23(17)19(25)22-16-5-2-4-14(20)12-16/h2,4-5,7-10,12,17H,3,6,11H2,1H3,(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)=77.8081 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: 0.102967  Sterimol/B1: 3.20377  Sterimol/B2: 3.40251  Sterimol/B3: 4.82384
  Sterimol/B4: 8.63496  Sterimol/L: 17.1224 
 
 Surface and Volume Properties
  Accessible surface: 635.502  Positive charged surface: 362.974  Negative charged surface: 272.528  Volume: 335.375
  Hydrophobic surface: 576.027  Hydrophilic surface: 59.475
 
 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.