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PUBCHEM-ZINC02127495

 MMsINC code: MMs02874127
Type: Ionized
Formula: C15H19N2O+
SMILES:   O(Cc1ccc(cc1)-c1ccccc1C[NH3+])CN
InChI:   InChI=1/C15H18N2O/c16-9-14-3-1-2-4-15(14)13-7-5-12(6-8-13)10-18-11-17/h1-8H,9-11,16-17H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.9334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.33 g/mol  logS: -2.96485  SlogP: 2.0611  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0766318  Sterimol/B1: 3.44989  Sterimol/B2: 3.55852  Sterimol/B3: 3.70678
  Sterimol/B4: 6.27588  Sterimol/L: 15.5762 
 
 Surface and Volume Properties
  Accessible surface: 507.793  Positive charged surface: 367.001  Negative charged surface: 139.741  Volume: 260
  Hydrophobic surface: 353.591  Hydrophilic surface: 154.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02874126
PUBCHEM-ZINC02127495