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ASINEX-ZINC04413652

 MMsINC code: MMs00334442
Type: Ionized
Formula: C15H19N2O+
SMILES:   O(CC)c1cc(ccc1)C[NH2+]Cc1ncccc1
InChI:   InChI=1/C15H18N2O/c1-2-18-15-8-5-6-13(10-15)11-16-12-14-7-3-4-9-17-14/h3-10,16H,2,11-12H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.3745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.33 g/mol  logS: -2.14126  SlogP: 2.2767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100646  Sterimol/B1: 2.40161  Sterimol/B2: 3.8921  Sterimol/B3: 4.44314
  Sterimol/B4: 6.58455  Sterimol/L: 16.8045 
 
 Surface and Volume Properties
  Accessible surface: 534.298  Positive charged surface: 385.723  Negative charged surface: 148.576  Volume: 260.875
  Hydrophobic surface: 472.724  Hydrophilic surface: 61.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs00334441
ASINEX-ZINC04413652