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PUBCHEM-ZINC02135787

 MMsINC code: MMs02875050
Type: Ionized
Formula: C15H19N2O+
SMILES:   O(Cc1ccc(cc1)-c1cc(ccc1)C[NH3+])CN
InChI:   InChI=1/C15H18N2O/c16-9-13-2-1-3-15(8-13)14-6-4-12(5-7-14)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)=33.0094 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: 0.0470808  Sterimol/B1: 2.41764  Sterimol/B2: 2.906  Sterimol/B3: 3.43386
  Sterimol/B4: 6.55762  Sterimol/L: 15.4476 
 
 Surface and Volume Properties
  Accessible surface: 523.193  Positive charged surface: 374.681  Negative charged surface: 143.587  Volume: 258
  Hydrophobic surface: 355.724  Hydrophilic surface: 167.469
 
 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:


MMs02875049
PUBCHEM-ZINC02135787