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PUBCHEM-ZINC04454210

 MMsINC code: MMs03121589
Type: Ionized
Formula: C19H23N4O2+
SMILES:   O1c2cc(ccc2OC1)CNc1nc2c(n1CC[NH+](C)C)cccc2
InChI:   InChI=1/C19H22N4O2/c1-22(2)9-10-23-16-6-4-3-5-15(16)21-19(23)20-12-14-7-8-17-18(11-14)25-13-24-17/h3-8,11H,9-10,12-13H2,1-2H3,(H,20,21)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.3784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.419 g/mol  logS: -3.69329  SlogP: 2.0544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0740423  Sterimol/B1: 2.45191  Sterimol/B2: 2.85637  Sterimol/B3: 4.3393
  Sterimol/B4: 10.1152  Sterimol/L: 16.9686 
 
 Surface and Volume Properties
  Accessible surface: 626.168  Positive charged surface: 460.534  Negative charged surface: 165.634  Volume: 337
  Hydrophobic surface: 481.401  Hydrophilic surface: 144.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03121588
PUBCHEM-ZINC04454210