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PUBCHEM-ZINC02548516

 MMsINC code: MMs02899294
Type: Ionized
Formula: C18H31N5+2
SMILES:   [NH+](CCc1nc(NCCCC[NH+](C)C)c2c(n1)cccc2)(C)C
InChI:   InChI=1/C18H29N5/c1-22(2)13-8-7-12-19-18-15-9-5-6-10-16(15)20-17(21-18)11-14-23(3)4/h5-6,9-10H,7-8,11-14H2,1-4H3,(H,19,20,21)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.9917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.481 g/mol  logS: -2.25953  SlogP: -0.34663  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0305606  Sterimol/B1: 2.39208  Sterimol/B2: 4.27718  Sterimol/B3: 4.29118
  Sterimol/B4: 9.73086  Sterimol/L: 17.7262 
 
 Surface and Volume Properties
  Accessible surface: 671.448  Positive charged surface: 575.033  Negative charged surface: 90.9971  Volume: 354.375
  Hydrophobic surface: 511.868  Hydrophilic surface: 159.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs02899293
PUBCHEM-ZINC02548516