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IFLAB-ZINC04355039

 MMsINC code: MMs02046130
Type: Neutral
Formula: C18H23N6+
SMILES:   [NH+]1(CCN(CC1)c1ncnc2n(ncc12)-c1ccc(cc1)C)CC
InChI:   InChI=1/C18H22N6/c1-3-22-8-10-23(11-9-22)17-16-12-21-24(18(16)20-13-19-17)15-6-4-14(2)5-7-15/h4-7,12-13H,3,8-11H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.424 g/mol  logS: -4.11497  SlogP: 0.84872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0235896  Sterimol/B1: 2.52581  Sterimol/B2: 3.24949  Sterimol/B3: 3.62501
  Sterimol/B4: 7.06824  Sterimol/L: 19.1806 
 
 Surface and Volume Properties
  Accessible surface: 590.877  Positive charged surface: 444.355  Negative charged surface: 142.176  Volume: 328.5
  Hydrophobic surface: 471.927  Hydrophilic surface: 118.95
 
 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


MMs02046131
IFLAB-ZINC04355039