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PUBCHEM-ZINC01997394

 MMsINC code: MMs02840066
Type: Ionized
Formula: C13H19N2O+
SMILES:   O(C)c1cc2c([nH]cc2C(C([NH3+])C)C)cc1
InChI:   InChI=1/C13H18N2O/c1-8(9(2)14)12-7-15-13-5-4-10(16-3)6-11(12)13/h4-9,15H,14H2,1-3H3/p+1/t8-,9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.9271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.308 g/mol  logS: -1.95614  SlogP: 1.9104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10095  Sterimol/B1: 2.39014  Sterimol/B2: 4.45569  Sterimol/B3: 4.71817
  Sterimol/B4: 5.46414  Sterimol/L: 12.6314 
 
 Surface and Volume Properties
  Accessible surface: 455.988  Positive charged surface: 339.04  Negative charged surface: 112.1  Volume: 236
  Hydrophobic surface: 314.288  Hydrophilic surface: 141.7
 
 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:


MMs02840065
PUBCHEM-ZINC01997394