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IBS-ZINC06764237

 MMsINC code: MMs01971554
Type: Neutral
Formula: C19H25N6+
SMILES:   [NH+]1(CCN(CC1)c1ncnc2n(ncc12)Cc1ccc(cc1)C)CC
InChI:   InChI=1/C19H24N6/c1-3-23-8-10-24(11-9-23)18-17-12-22-25(19(17)21-14-20-18)13-16-6-4-15(2)5-7-16/h4-7,12,14H,3,8-11,13H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.7594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.451 g/mol  logS: -4.05901  SlogP: 1.17422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117396  Sterimol/B1: 3.39687  Sterimol/B2: 3.55214  Sterimol/B3: 4.92821
  Sterimol/B4: 6.51765  Sterimol/L: 17.281 
 
 Surface and Volume Properties
  Accessible surface: 620.811  Positive charged surface: 482.829  Negative charged surface: 133.674  Volume: 348
  Hydrophobic surface: 487.98  Hydrophilic surface: 132.831
 
 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


MMs01971555
IBS-ZINC06764237