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CHEMDIV-ZINC00093801

 MMsINC code: MMs00832160
Type: Ionized
Formula: C14H19N2O+
SMILES:   O=C(C[NH2+]C(C)(C)C)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C14H18N2O/c1-14(2,3)16-9-13(17)11-8-15-12-7-5-4-6-10(11)12/h4-8,15-16H,9H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.3408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.319 g/mol  logS: -2.70387  SlogP: 1.7125  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0479965  Sterimol/B1: 2.40864  Sterimol/B2: 3.48128  Sterimol/B3: 4.89388
  Sterimol/B4: 4.95298  Sterimol/L: 15.2888 
 
 Surface and Volume Properties
  Accessible surface: 477.771  Positive charged surface: 301.432  Negative charged surface: 170.754  Volume: 246.875
  Hydrophobic surface: 340.369  Hydrophilic surface: 137.402
 
 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:


MMs00832159
CHEMDIV-ZINC00093801