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PUBCHEM-ZINC01552535

 MMsINC code: MMs02814293
Type: Ionized
Formula: C17H24N6+2
SMILES:   [NH2+]=C(N)c1ccc(NCCCNc2ccc(cc2)C(=[NH2+])N)cc1
InChI:   InChI=1/C17H22N6/c18-16(19)12-2-6-14(7-3-12)22-10-1-11-23-15-8-4-13(5-9-15)17(20)21/h2-9,22-23H,1,10-11H2,(H3,18,19)(H3,20,21)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.5089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.421 g/mol  logS: -3.83089  SlogP: -1.4705  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.01332  Sterimol/B1: 2.88562  Sterimol/B2: 2.92652  Sterimol/B3: 2.96052
  Sterimol/B4: 4.8462  Sterimol/L: 21.9693 
 
 Surface and Volume Properties
  Accessible surface: 634.188  Positive charged surface: 473.25  Negative charged surface: 160.938  Volume: 322.125
  Hydrophobic surface: 347.448  Hydrophilic surface: 286.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 4
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs02814292
PUBCHEM-ZINC01552535