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ASINEX-ZINC00094999

MMsINC code: MMs00073981

Type: Neutral
Formula: C18H21ClN2O2
SMILES:   Clc1ccccc1-c1noc(C)c1C(=O)NC1CCCCCC1
InChI:   InChI=1/C18H21ClN2O2/c1-12-16(18(22)20-13-8-4-2-3-5-9-13)17(21-23-12)14-10-6-7-11-15(14)19/h6-7,10-11,13H,2-5,8-9H2,1H3,(H,20,22)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=72.7635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.831 g/mol  logS: -5.60658  SlogP: 4.75602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137118  Sterimol/B1: 2.24097  Sterimol/B2: 3.02857  Sterimol/B3: 4.82699
  Sterimol/B4: 10.2009  Sterimol/L: 13.6076 
 
 Surface and Volume Properties
  Accessible surface: 562.267  Positive charged surface: 319.276  Negative charged surface: 242.992  Volume: 315.125
  Hydrophobic surface: 512.494  Hydrophilic surface: 49.773
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.