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ASINEX-ZINC04858316

 MMsINC code: MMs00386183
Type: Tautomer
Formula: C20H21ClFN3
SMILES:   Clc1ccc(cc1)CN1CCC(n2c3c(nc2C)cc(F)cc3)CC1
InChI:   InChI=1/C20H21ClFN3/c1-14-23-19-12-17(22)6-7-20(19)25(14)18-8-10-24(11-9-18)13-15-2-4-16(21)5-3-15/h2-7,12,18H,8-11,13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.2644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.86 g/mol  logS: -4.93832  SlogP: 5.33622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119348  Sterimol/B1: 1.98528  Sterimol/B2: 3.24891  Sterimol/B3: 5.12303
  Sterimol/B4: 8.59969  Sterimol/L: 16.1998 
 
 Surface and Volume Properties
  Accessible surface: 598.12  Positive charged surface: 336.511  Negative charged surface: 261.61  Volume: 338
  Hydrophobic surface: 565.255  Hydrophilic surface: 32.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs00386182
ASINEX-ZINC04858316