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PUBCHEM-ZINC05737734

 MMsINC code: MMs03366754
Type: Ionized
Formula: C20H25N4+
SMILES:   [NH+](CCc1nc(Nc2ccc(cc2C)C)c2c(n1)cccc2)(C)C
InChI:   InChI=1/C20H24N4/c1-14-9-10-17(15(2)13-14)22-20-16-7-5-6-8-18(16)21-19(23-20)11-12-24(3)4/h5-10,13H,11-12H2,1-4H3,(H,21,22,23)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.5453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.448 g/mol  logS: -4.44074  SlogP: 2.67721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131947  Sterimol/B1: 2.29296  Sterimol/B2: 2.79313  Sterimol/B3: 5.00358
  Sterimol/B4: 11.7143  Sterimol/L: 13.6259 
 
 Surface and Volume Properties
  Accessible surface: 633.821  Positive charged surface: 451.262  Negative charged surface: 176.881  Volume: 344.25
  Hydrophobic surface: 545.579  Hydrophilic surface: 88.242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03366753
PUBCHEM-ZINC05737734