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PUBCHEM-ZINC05642009

 MMsINC code: MMs03332617
Type: Ionized
Formula: C18H27N4+
SMILES:   [NH+](CCc1nc(N2CCC(CC2)C)c2c(n1)cccc2)(C)C
InChI:   InChI=1/C18H26N4/c1-14-8-12-22(13-9-14)18-15-6-4-5-7-16(15)19-17(20-18)10-11-21(2)3/h4-7,14H,8-13H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.3918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.442 g/mol  logS: -3.38281  SlogP: 1.55307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0731656  Sterimol/B1: 2.36554  Sterimol/B2: 3.19275  Sterimol/B3: 3.65187
  Sterimol/B4: 8.89804  Sterimol/L: 16.2194 
 
 Surface and Volume Properties
  Accessible surface: 597.779  Positive charged surface: 486.407  Negative charged surface: 106.802  Volume: 322.875
  Hydrophobic surface: 484.603  Hydrophilic surface: 113.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs03332616
PUBCHEM-ZINC05642009