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ASINEX-ZINC04942924

 MMsINC code: MMs00407341
Type: Ionized
Formula: C17H15Cl2N2O+
SMILES:   Clc1cc(Cl)ccc1-c1oc(cc1)C[NH2+]Cc1ccncc1
InChI:   InChI=1/C17H14Cl2N2O/c18-13-1-3-15(16(19)9-13)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)=36.4766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.226 g/mol  logS: -5.22608  SlogP: 4.4448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109341  Sterimol/B1: 2.39506  Sterimol/B2: 3.72024  Sterimol/B3: 5.8692
  Sterimol/B4: 7.50389  Sterimol/L: 15.3033 
 
 Surface and Volume Properties
  Accessible surface: 590.062  Positive charged surface: 328.711  Negative charged surface: 261.351  Volume: 305.5
  Hydrophobic surface: 539.526  Hydrophilic surface: 50.536
 
 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:


MMs00407340
ASINEX-ZINC04942924