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PUBCHEM-ZINC06069483

 MMsINC code: MMs03522385
Type: Ionized
Formula: C20H23N4O+
SMILES:   O(C)c1cc2c3c([nH]c2cc1)c(c1c(c3)c(ncc1)NCCC[NH3+])C
InChI:   InChI=1/C20H22N4O/c1-12-14-6-9-23-20(22-8-3-7-21)17(14)11-16-15-10-13(25-2)4-5-18(15)24-19(12)16/h4-6,9-11,24H,3,7-8,21H2,1-2H3,(H,22,23)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.2078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.431 g/mol  logS: -4.32851  SlogP: 3.23022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0139023  Sterimol/B1: 2.08851  Sterimol/B2: 2.60219  Sterimol/B3: 2.73701
  Sterimol/B4: 11.3843  Sterimol/L: 16.1509 
 
 Surface and Volume Properties
  Accessible surface: 623.124  Positive charged surface: 466.504  Negative charged surface: 135.917  Volume: 336.75
  Hydrophobic surface: 489.63  Hydrophilic surface: 133.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs03522384
PUBCHEM-ZINC06069483