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CHEMDIV-ZINC04451466

 MMsINC code: MMs00935638
Type: Ionized
Formula: C15H19N2O+
SMILES:   Oc1c2ncccc2c(cc1)C[NH+]1CCCCC1
InChI:   InChI=1/C15H18N2O/c18-14-7-6-12(11-17-9-2-1-3-10-17)13-5-4-8-16-15(13)14/h4-8,18H,1-3,9-11H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.3972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.33 g/mol  logS: -2.21268  SlogP: 1.7756  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137772  Sterimol/B1: 2.55013  Sterimol/B2: 3.61682  Sterimol/B3: 3.71674
  Sterimol/B4: 7.54661  Sterimol/L: 12.5433 
 
 Surface and Volume Properties
  Accessible surface: 468.545  Positive charged surface: 349.551  Negative charged surface: 114.81  Volume: 252.125
  Hydrophobic surface: 393.661  Hydrophilic surface: 74.884
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00935637
CHEMDIV-ZINC04451466