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PUBCHEM-ZINC02003157

 MMsINC code: MMs02844766
Type: Ionized
Formula: C18H25N2O+
SMILES:   OC(C([NH2+]Cc1ccc(N(C)C)cc1)C)c1ccccc1
InChI:   InChI=1/C18H24N2O/c1-14(18(21)16-7-5-4-6-8-16)19-13-15-9-11-17(12-10-15)20(2)3/h4-12,14,18-19,21H,13H2,1-3H3/p+1/t14-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.8245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.411 g/mol  logS: -2.92097  SlogP: 2.3  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0880348  Sterimol/B1: 1.97073  Sterimol/B2: 3.47143  Sterimol/B3: 4.3267
  Sterimol/B4: 8.8777  Sterimol/L: 15.7061 
 
 Surface and Volume Properties
  Accessible surface: 573.05  Positive charged surface: 422.558  Negative charged surface: 150.492  Volume: 314.75
  Hydrophobic surface: 515.274  Hydrophilic surface: 57.776
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs02844765
PUBCHEM-ZINC02003157