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PUBCHEM-ZINC03647862

 MMsINC code: MMs03033321
Type: Ionized
Formula: C16H19N2O2+
SMILES:   Oc1cc(ccc1O)C1c2c(C[NH+](C1)C)c(N)ccc2
InChI:   InChI=1/C16H18N2O2/c1-18-8-12(10-5-6-15(19)16(20)7-10)11-3-2-4-14(17)13(11)9-18/h2-7,12,19-20H,8-9,17H2,1H3/p+1/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.9018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.34 g/mol  logS: -2.05525  SlogP: 1.1066  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122656  Sterimol/B1: 2.24928  Sterimol/B2: 3.71376  Sterimol/B3: 3.91711
  Sterimol/B4: 8.87759  Sterimol/L: 13.5415 
 
 Surface and Volume Properties
  Accessible surface: 493.377  Positive charged surface: 358.143  Negative charged surface: 135.235  Volume: 270.25
  Hydrophobic surface: 316.632  Hydrophilic surface: 176.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03033320
PUBCHEM-ZINC03647862