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PUBCHEM-ZINC05840851

 MMsINC code: MMs03410698
Type: Ionized
Formula: C20H25N4+
SMILES:   [NH+](CCN(CC)c1cc(nc2c1cccc2)-c1cccnc1)(C)C
InChI:   InChI=1/C20H24N4/c1-4-24(13-12-23(2)3)20-14-19(16-8-7-11-21-15-16)22-18-10-6-5-9-17(18)20/h5-11,14-15H,4,12-13H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.448 g/mol  logS: -3.23858  SlogP: 2.2676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14014  Sterimol/B1: 2.5454  Sterimol/B2: 5.47428  Sterimol/B3: 6.04764
  Sterimol/B4: 6.55018  Sterimol/L: 16.3667 
 
 Surface and Volume Properties
  Accessible surface: 614.125  Positive charged surface: 463.341  Negative charged surface: 144.417  Volume: 346.875
  Hydrophobic surface: 493.429  Hydrophilic surface: 120.696
 
 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:


MMs03410697
PUBCHEM-ZINC05840851