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ASINEX-ZINC04942883

 MMsINC code: MMs00407259
Type: Ionized
Formula: C17H16ClN2O+
SMILES:   Clc1ccc(cc1)-c1oc(cc1)C[NH2+]Cc1ncccc1
InChI:   InChI=1/C17H15ClN2O/c18-14-6-4-13(5-7-14)17-9-8-16(21-17)12-19-11-15-3-1-2-10-20-15/h1-10,19H,11-12H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.8992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.781 g/mol  logS: -4.64471  SlogP: 3.7914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.089964  Sterimol/B1: 3.598  Sterimol/B2: 4.02222  Sterimol/B3: 4.12766
  Sterimol/B4: 6.83617  Sterimol/L: 16.5696 
 
 Surface and Volume Properties
  Accessible surface: 569.719  Positive charged surface: 330.945  Negative charged surface: 238.774  Volume: 292
  Hydrophobic surface: 537.662  Hydrophilic surface: 32.057
 
 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:


MMs00407258
ASINEX-ZINC04942883