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NCID-ZINC01634010

 MMsINC code: MMs02278071
Type: Ionized
Formula: C13H26N4+2
SMILES:   [NH+](CCN(CC[NH+](C)C)c1ncccc1)(C)C
InChI:   InChI=1/C13H24N4/c1-15(2)9-11-17(12-10-16(3)4)13-7-5-6-8-14-13/h5-8H,9-12H2,1-4H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.1652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.379 g/mol  logS: -0.11241  SlogP: -1.823  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0962371  Sterimol/B1: 2.83128  Sterimol/B2: 3.01353  Sterimol/B3: 4.11175
  Sterimol/B4: 7.54574  Sterimol/L: 13.5919 
 
 Surface and Volume Properties
  Accessible surface: 506.339  Positive charged surface: 456.421  Negative charged surface: 49.9182  Volume: 274.25
  Hydrophobic surface: 395.522  Hydrophilic surface: 110.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs02278069
NCID-ZINC01634010