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ASINEX-ZINC04942971

 MMsINC code: MMs00407435
Type: Ionized
Formula: C17H15ClFN2O+
SMILES:   Clc1cc(ccc1F)-c1oc(cc1)C[NH2+]Cc1ccncc1
InChI:   InChI=1/C17H14ClFN2O/c18-15-9-13(1-3-16(15)19)17-4-2-14(22-17)11-21-10-12-5-7-20-8-6-12/h1-9,21H,10-11H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.771 g/mol  logS: -4.78677  SlogP: 3.9305  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0728715  Sterimol/B1: 2.8332  Sterimol/B2: 3.7063  Sterimol/B3: 4.694
  Sterimol/B4: 6.96658  Sterimol/L: 15.9428 
 
 Surface and Volume Properties
  Accessible surface: 572.237  Positive charged surface: 330.701  Negative charged surface: 241.536  Volume: 294.875
  Hydrophobic surface: 522.56  Hydrophilic surface: 49.677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00407434
ASINEX-ZINC04942971