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ASINEX-ZINC02522994

 MMsINC code: MMs00274343
Type: Ionized
Formula: C15H19N2O+
SMILES:   OCCC[NH2+]C(c1ccccc1)c1ncccc1
InChI:   InChI=1/C15H18N2O/c18-12-6-11-17-15(13-7-2-1-3-8-13)14-9-4-5-10-16-14/h1-5,7-10,15,17-18H,6,11-12H2/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.7137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.33 g/mol  logS: -1.7629  SlogP: 1.2123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140656  Sterimol/B1: 2.51135  Sterimol/B2: 3.38478  Sterimol/B3: 4.15004
  Sterimol/B4: 9.5273  Sterimol/L: 13.679 
 
 Surface and Volume Properties
  Accessible surface: 508.574  Positive charged surface: 356.517  Negative charged surface: 152.057  Volume: 261.75
  Hydrophobic surface: 440.656  Hydrophilic surface: 67.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00274342
ASINEX-ZINC02522994