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PUBCHEM-ZINC06036580

 MMsINC code: MMs03506466
Type: Ionized
Formula: C18H24NO+
SMILES:   OC(Cc1ccccc1)(C(C[NH2+]C)C)c1ccccc1
InChI:   InChI=1/C18H23NO/c1-15(14-19-2)18(20,17-11-7-4-8-12-17)13-16-9-5-3-6-10-16/h3-12,15,19-20H,13-14H2,1-2H3/p+1/t15-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.2982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.396 g/mol  logS: -3.13136  SlogP: 2.25767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150275  Sterimol/B1: 2.93537  Sterimol/B2: 4.15638  Sterimol/B3: 4.44603
  Sterimol/B4: 7.12548  Sterimol/L: 14.2086 
 
 Surface and Volume Properties
  Accessible surface: 522.708  Positive charged surface: 371.628  Negative charged surface: 151.08  Volume: 300.125
  Hydrophobic surface: 440.682  Hydrophilic surface: 82.026
 
 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:


MMs03506465
PUBCHEM-ZINC06036580