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PUBCHEM-ZINC06654875

 MMsINC code: MMs03834645
Type: Ionized
Formula: C17H23N2O2+
SMILES:   o1c2c(cc(cc2)C)c(C)c1C(=O)N1CC[NH+](CC1)CC
InChI:   InChI=1/C17H22N2O2/c1-4-18-7-9-19(10-8-18)17(20)16-13(3)14-11-12(2)5-6-15(14)21-16/h5-6,11H,4,7-10H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.7232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.383 g/mol  logS: -4.00721  SlogP: 1.41024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0520936  Sterimol/B1: 2.45983  Sterimol/B2: 2.55423  Sterimol/B3: 4.3917
  Sterimol/B4: 7.00586  Sterimol/L: 16.8513 
 
 Surface and Volume Properties
  Accessible surface: 553.983  Positive charged surface: 401.968  Negative charged surface: 146.04  Volume: 299.875
  Hydrophobic surface: 476.675  Hydrophilic surface: 77.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03834644
PUBCHEM-ZINC06654875