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PUBCHEM-ZINC02845270

 MMsINC code: MMs02936428
Type: Ionized
Formula: C15H19N2O2+
SMILES:   O(CC[NH2+]Cc1cccnc1)c1ccc(OC)cc1
InChI:   InChI=1/C15H18N2O2/c1-18-14-4-6-15(7-5-14)19-10-9-17-12-13-3-2-8-16-11-13/h2-8,11,17H,9-10,12H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.5349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.329 g/mol  logS: -1.73795  SlogP: 1.499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0657539  Sterimol/B1: 3.10779  Sterimol/B2: 3.86915  Sterimol/B3: 4.2299
  Sterimol/B4: 5.87332  Sterimol/L: 16.1403 
 
 Surface and Volume Properties
  Accessible surface: 535.792  Positive charged surface: 409.813  Negative charged surface: 125.979  Volume: 268.375
  Hydrophobic surface: 478.248  Hydrophilic surface: 57.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs02936427
PUBCHEM-ZINC02845270