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PUBCHEM-ZINC04695068

 MMsINC code: MMs03158355
Type: Ionized
Formula: C20H23N4O+
SMILES:   O(C)c1ccc2c(cccc2)c1C[NH+]1CCN(CC1)c1ncccn1
InChI:   InChI=1/C20H22N4O/c1-25-19-8-7-16-5-2-3-6-17(16)18(19)15-23-11-13-24(14-12-23)20-21-9-4-10-22-20/h2-10H,11-15H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.3016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.431 g/mol  logS: -4.53539  SlogP: 1.8099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0967416  Sterimol/B1: 1.969  Sterimol/B2: 4.09197  Sterimol/B3: 4.3445
  Sterimol/B4: 9.03831  Sterimol/L: 17.3889 
 
 Surface and Volume Properties
  Accessible surface: 599.928  Positive charged surface: 458.304  Negative charged surface: 132.046  Volume: 340.875
  Hydrophobic surface: 552.258  Hydrophilic surface: 47.67
 
 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:


MMs03158354
PUBCHEM-ZINC04695068