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ASINEX-ZINC04942892

 MMsINC code: MMs00407277
Type: Ionized
Formula: C17H16ClN2O+
SMILES:   Clc1cc(ccc1)-c1oc(cc1)C[NH2+]Cc1ccncc1
InChI:   InChI=1/C17H15ClN2O/c18-15-3-1-2-14(10-15)17-5-4-16(21-17)12-20-11-13-6-8-19-9-7-13/h1-10,20H,11-12H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.0117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.781 g/mol  logS: -4.49179  SlogP: 3.7914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0720366  Sterimol/B1: 2.48109  Sterimol/B2: 2.7333  Sterimol/B3: 4.62958
  Sterimol/B4: 8.14471  Sterimol/L: 15.9132 
 
 Surface and Volume Properties
  Accessible surface: 566.47  Positive charged surface: 339.411  Negative charged surface: 227.059  Volume: 291.5
  Hydrophobic surface: 518.918  Hydrophilic surface: 47.552
 
 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:


MMs00407276
ASINEX-ZINC04942892