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IBS-ZINC05353479

 MMsINC code: MMs01944190
Type: Neutral
Formula: C20H25N6+
SMILES:   [NH+]1(CCN(CC1)c1nc(nc(-n2nc(cc2C)C)c1)-c1ccccc1)C
InChI:   InChI=1/C20H24N6/c1-15-13-16(2)26(23-15)19-14-18(25-11-9-24(3)10-12-25)21-20(22-19)17-7-5-4-6-8-17/h4-8,13-14H,9-12H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.2882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.462 g/mol  logS: -4.32636  SlogP: 1.28084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0329264  Sterimol/B1: 1.969  Sterimol/B2: 3.26601  Sterimol/B3: 3.45946
  Sterimol/B4: 13.3805  Sterimol/L: 15.6036 
 
 Surface and Volume Properties
  Accessible surface: 641.036  Positive charged surface: 460.054  Negative charged surface: 175.574  Volume: 356.75
  Hydrophobic surface: 539.255  Hydrophilic surface: 101.781
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs01944191
IBS-ZINC05353479