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IBS-ZINC05346181

 MMsINC code: MMs01941808
Type: Neutral
Formula: C18H25N6+
SMILES:   [NH+](CCCNc1ncnc2n(c(C)c(c12)C)-c1cccnc1)(C)C
InChI:   InChI=1/C18H24N6/c1-13-14(2)24(15-7-5-8-19-11-15)18-16(13)17(21-12-22-18)20-9-6-10-23(3)4/h5,7-8,11-12H,6,9-10H2,1-4H3,(H,20,21,22)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.1803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.44 g/mol  logS: -2.93128  SlogP: 1.37884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0222109  Sterimol/B1: 2.43063  Sterimol/B2: 2.99818  Sterimol/B3: 3.38146
  Sterimol/B4: 7.79082  Sterimol/L: 19.7369 
 
 Surface and Volume Properties
  Accessible surface: 616.767  Positive charged surface: 498.591  Negative charged surface: 113.079  Volume: 337
  Hydrophobic surface: 474.061  Hydrophilic surface: 142.706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01941809
IBS-ZINC05346181