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ASINEX-ZINC01343447

 MMsINC code: MMs00240940
Type: Neutral
Formula: C17H18ClN3O3
SMILES:   Clc1ccccc1NC(=O)N1CCCC1C(=O)NCc1occc1
InChI:   InChI=1/C17H18ClN3O3/c18-13-6-1-2-7-14(13)20-17(23)21-9-3-8-15(21)16(22)19-11-12-5-4-10-24-12/h1-2,4-7,10,15H,3,8-9,11H2,(H,19,22)(H,20,23)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.0014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.802 g/mol  logS: -4.30091  SlogP: 3.5121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0589213  Sterimol/B1: 2.21216  Sterimol/B2: 2.35841  Sterimol/B3: 4.95853
  Sterimol/B4: 8.73132  Sterimol/L: 17.2691 
 
 Surface and Volume Properties
  Accessible surface: 605.214  Positive charged surface: 335.988  Negative charged surface: 269.226  Volume: 312.875
  Hydrophobic surface: 530.414  Hydrophilic surface: 74.8
 
 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.