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NCID-ZINC01701326

 MMsINC code: MMs02330917
Type: Ionized
Formula: C15H20NO+
SMILES:   Oc1ccc2c(cccc2)c1C[NH2+]C(C)(C)C
InChI:   InChI=1/C15H19NO/c1-15(2,3)16-10-13-12-7-5-4-6-11(12)8-9-14(13)17/h4-9,16-17H,10H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.3474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.331 g/mol  logS: -3.59855  SlogP: 2.6737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0668997  Sterimol/B1: 3.01675  Sterimol/B2: 3.06705  Sterimol/B3: 3.99957
  Sterimol/B4: 6.86934  Sterimol/L: 13.6985 
 
 Surface and Volume Properties
  Accessible surface: 471.991  Positive charged surface: 302.178  Negative charged surface: 158.977  Volume: 252.75
  Hydrophobic surface: 383.669  Hydrophilic surface: 88.322
 
 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:


MMs02330916
NCID-ZINC01701326