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ASINEX-ZINC04981203

 MMsINC code: MMs00421184
Type: Neutral
Formula: C17H24ClN3O3
SMILES:   Clc1ccccc1NC(=O)N1CCCC1C(=O)NCCCOCC
InChI:   InChI=1/C17H24ClN3O3/c1-2-24-12-6-10-19-16(22)15-9-5-11-21(15)17(23)20-14-8-4-3-7-13(14)18/h3-4,7-8,15H,2,5-6,9-12H2,1H3,(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)=69.418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.85 g/mol  logS: -3.45306  SlogP: 2.8791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0312881  Sterimol/B1: 2.76321  Sterimol/B2: 4.04649  Sterimol/B3: 5.21802
  Sterimol/B4: 7.37821  Sterimol/L: 19.0471 
 
 Surface and Volume Properties
  Accessible surface: 651.365  Positive charged surface: 446.19  Negative charged surface: 205.174  Volume: 336.375
  Hydrophobic surface: 572.673  Hydrophilic surface: 78.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.