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ASINEX-ZINC04413450

 MMsINC code: MMs00334217
Type: Ionized
Formula: C17H20ClN2O2+
SMILES:   Clc1cc(cc(OC)c1OCC=C)C[NH2+]Cc1cccnc1
InChI:   InChI=1/C17H19ClN2O2/c1-3-7-22-17-15(18)8-14(9-16(17)21-2)12-20-11-13-5-4-6-19-10-13/h3-6,8-10,20H,1,7,11-12H2,2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.1717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.812 g/mol  logS: -2.94203  SlogP: 3.1048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0676611  Sterimol/B1: 2.17955  Sterimol/B2: 3.91419  Sterimol/B3: 4.12645
  Sterimol/B4: 8.41486  Sterimol/L: 18.3322 
 
 Surface and Volume Properties
  Accessible surface: 611.223  Positive charged surface: 413.011  Negative charged surface: 198.212  Volume: 316.75
  Hydrophobic surface: 495.688  Hydrophilic surface: 115.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs00334216
ASINEX-ZINC04413450