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ASINEX-ZINC04982036

 MMsINC code: MMs00421514
Type: Neutral
Formula: C19H22ClN3O3
SMILES:   Clc1ccccc1NC(=O)NC1(CCCCC1)C(=O)NCc1occc1
InChI:   InChI=1/C19H22ClN3O3/c20-15-8-2-3-9-16(15)22-18(25)23-19(10-4-1-5-11-19)17(24)21-13-14-7-6-12-26-14/h2-3,6-9,12H,1,4-5,10-11,13H2,(H,21,24)(H2,22,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.9015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.856 g/mol  logS: -5.32566  SlogP: 4.3402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182576  Sterimol/B1: 2.19089  Sterimol/B2: 2.81584  Sterimol/B3: 6.11769
  Sterimol/B4: 11.0316  Sterimol/L: 13.1624 
 
 Surface and Volume Properties
  Accessible surface: 625.165  Positive charged surface: 350.827  Negative charged surface: 274.339  Volume: 347.25
  Hydrophobic surface: 554.515  Hydrophilic surface: 70.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.