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PUBCHEM-ZINC05840838

 MMsINC code: MMs03410690
Type: Ionized
Formula: C20H25N4+
SMILES:   [NH+](CCN(CC)c1cc(nc2c1cccc2)-c1ncccc1)(C)C
InChI:   InChI=1/C20H24N4/c1-4-24(14-13-23(2)3)20-15-19(18-11-7-8-12-21-18)22-17-10-6-5-9-16(17)20/h5-12,15H,4,13-14H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.0865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.448 g/mol  logS: -3.20738  SlogP: 2.2676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.263623  Sterimol/B1: 2.49385  Sterimol/B2: 4.777  Sterimol/B3: 7.56232
  Sterimol/B4: 8.36239  Sterimol/L: 15.0262 
 
 Surface and Volume Properties
  Accessible surface: 617.884  Positive charged surface: 462.62  Negative charged surface: 152.964  Volume: 348.75
  Hydrophobic surface: 500.472  Hydrophilic surface: 117.412
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03410689
PUBCHEM-ZINC05840838