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NCID-ZINC01722902

 MMsINC code: MMs02347249
Type: Neutral
Formula: C16H25N4+
SMILES:   [NH+](CCCNc1c2c(ncc1)c(N)ccc2)(CC)CC
InChI:   InChI=1/C16H24N4/c1-3-20(4-2)12-6-10-18-15-9-11-19-16-13(15)7-5-8-14(16)17/h5,7-9,11H,3-4,6,10,12,17H2,1-2H3,(H,18,19)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.9914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.404 g/mol  logS: -2.22045  SlogP: 1.5437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0538494  Sterimol/B1: 2.50372  Sterimol/B2: 2.77035  Sterimol/B3: 4.90714
  Sterimol/B4: 7.04974  Sterimol/L: 16.7957 
 
 Surface and Volume Properties
  Accessible surface: 570.403  Positive charged surface: 434.377  Negative charged surface: 130.556  Volume: 300.75
  Hydrophobic surface: 430.595  Hydrophilic surface: 139.808
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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


MMs02347250
NCID-ZINC01722902