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PUBCHEM-ZINC02568243

 MMsINC code: MMs02902310
Type: Ionized
Formula: C14H17N2O+
SMILES:   O(C)c1cc2c([nH]cc2C=2CC[NH2+]CC=2)cc1
InChI:   InChI=1/C14H16N2O/c1-17-11-2-3-14-12(8-11)13(9-16-14)10-4-6-15-7-5-10/h2-4,8-9,15-16H,5-7H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.7133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.303 g/mol  logS: -1.98744  SlogP: 1.527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0596254  Sterimol/B1: 2.55365  Sterimol/B2: 3.02046  Sterimol/B3: 3.5975
  Sterimol/B4: 7.27084  Sterimol/L: 12.8817 
 
 Surface and Volume Properties
  Accessible surface: 465.112  Positive charged surface: 362.295  Negative charged surface: 98.1978  Volume: 236.375
  Hydrophobic surface: 343.106  Hydrophilic surface: 122.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs02902309
PUBCHEM-ZINC02568243