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PUBCHEM-ZINC06079658

 MMsINC code: MMs03532226
Type: Ionized
Formula: C20H23N4+
SMILES:   [NH2+]1CCN(CC1)C(c1ncccc1C)c1cc2c(nc1)cccc2
InChI:   InChI=1/C20H22N4/c1-15-5-4-8-22-19(15)20(24-11-9-21-10-12-24)17-13-16-6-2-3-7-18(16)23-14-17/h2-8,13-14,20-21H,9-12H2,1H3/p+1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.432 g/mol  logS: -2.55941  SlogP: 2.00212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20859  Sterimol/B1: 2.01637  Sterimol/B2: 3.86976  Sterimol/B3: 6.66932
  Sterimol/B4: 8.40606  Sterimol/L: 14.7174 
 
 Surface and Volume Properties
  Accessible surface: 577.118  Positive charged surface: 418.741  Negative charged surface: 153.69  Volume: 332.375
  Hydrophobic surface: 497.153  Hydrophilic surface: 79.965
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03532225
PUBCHEM-ZINC06079658