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PUBCHEM-ZINC02534401

 MMsINC code: MMs02896244
Type: Ionized
Formula: C14H20NO+
SMILES:   Oc1cc2c(CC3[NH2+]CCC2(C)C3C)cc1
InChI:   InChI=1/C14H19NO/c1-9-13-7-10-3-4-11(16)8-12(10)14(9,2)5-6-15-13/h3-4,8-9,13,15-16H,5-7H2,1-2H3/p+1/t9-,13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.4274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.32 g/mol  logS: -2.12831  SlogP: 1.17777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.256288  Sterimol/B1: 2.43427  Sterimol/B2: 3.94615  Sterimol/B3: 4.95121
  Sterimol/B4: 5.40253  Sterimol/L: 11.5336 
 
 Surface and Volume Properties
  Accessible surface: 415.092  Positive charged surface: 312.23  Negative charged surface: 102.862  Volume: 233
  Hydrophobic surface: 299.777  Hydrophilic surface: 115.315
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs02896243
PUBCHEM-ZINC02534401