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PUBCHEM-ZINC01852963

 MMsINC code: MMs02826795
Type: Ionized
Formula: C14H21N2O+
SMILES:   O(C)c1cc2c([nH]cc2CC([NH+](C)C)C)cc1
InChI:   InChI=1/C14H20N2O/c1-10(16(2)3)7-11-9-15-14-6-5-12(17-4)8-13(11)14/h5-6,8-10,15H,7H2,1-4H3/p+1/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.4146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.335 g/mol  logS: -1.9609  SlogP: 1.25197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0955252  Sterimol/B1: 2.40118  Sterimol/B2: 4.07445  Sterimol/B3: 4.97397
  Sterimol/B4: 6.2173  Sterimol/L: 13.3036 
 
 Surface and Volume Properties
  Accessible surface: 483.491  Positive charged surface: 384.04  Negative charged surface: 95.5696  Volume: 253.625
  Hydrophobic surface: 367.939  Hydrophilic surface: 115.552
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs02826794
PUBCHEM-ZINC01852963