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PUBCHEM-ZINC02042690

 MMsINC code: MMs02863723
Type: Ionized
Formula: C17H27N4+
SMILES:   [NH+](CCCC(Nc1c2ncccc2ncc1)C)(CC)CC
InChI:   InChI=1/C17H26N4/c1-4-21(5-2)13-7-8-14(3)20-16-10-12-18-15-9-6-11-19-17(15)16/h6,9-12,14H,4-5,7-8,13H2,1-3H3,(H,18,20)/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.431 g/mol  logS: -1.73921  SlogP: 2.1351  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14448  Sterimol/B1: 2.70312  Sterimol/B2: 3.36104  Sterimol/B3: 5.38657
  Sterimol/B4: 7.74339  Sterimol/L: 14.8946 
 
 Surface and Volume Properties
  Accessible surface: 602.934  Positive charged surface: 465.711  Negative charged surface: 137.223  Volume: 316.875
  Hydrophobic surface: 477.411  Hydrophilic surface: 125.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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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MMs02863722
PUBCHEM-ZINC02042690