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PUBCHEM-ZINC05140885

 MMsINC code: MMs03212588
Type: Ionized
Formula: C16H19N2O+
SMILES:   Oc1ccc(cc1)C1c2c(C[NH+](C1)C)c(N)ccc2
InChI:   InChI=1/C16H18N2O/c1-18-9-14(11-5-7-12(19)8-6-11)13-3-2-4-16(17)15(13)10-18/h2-8,14,19H,9-10,17H2,1H3/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.341 g/mol  logS: -2.4172  SlogP: 1.401  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130407  Sterimol/B1: 2.24108  Sterimol/B2: 3.69983  Sterimol/B3: 3.81962
  Sterimol/B4: 8.89154  Sterimol/L: 13.545 
 
 Surface and Volume Properties
  Accessible surface: 485.826  Positive charged surface: 352.658  Negative charged surface: 133.167  Volume: 264
  Hydrophobic surface: 346.181  Hydrophilic surface: 139.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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:


MMs03212587
PUBCHEM-ZINC05140885