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ASINEX-ZINC01346899

 MMsINC code: MMs00242085
Type: Neutral
Formula: C18H17ClFN3O2
SMILES:   Clc1cc(NC(=O)N2CCCC2C(=O)Nc2cc(F)ccc2)ccc1
InChI:   InChI=1/C18H17ClFN3O2/c19-12-4-1-6-14(10-12)22-18(25)23-9-3-8-16(23)17(24)21-15-7-2-5-13(20)11-15/h1-2,4-7,10-11,16H,3,8-9H2,(H,21,24)(H,22,25)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.3134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.804 g/mol  logS: -4.90028  SlogP: 4.1141  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103694  Sterimol/B1: 3.53793  Sterimol/B2: 3.84315  Sterimol/B3: 4.86818
  Sterimol/B4: 8.6023  Sterimol/L: 14.5598 
 
 Surface and Volume Properties
  Accessible surface: 609.465  Positive charged surface: 331.364  Negative charged surface: 278.101  Volume: 319.75
  Hydrophobic surface: 559.143  Hydrophilic surface: 50.322
 
 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.