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PUBCHEM-ZINC05140835

 MMsINC code: MMs03212533
Type: Ionized
Formula: C18H21N4+
SMILES:   [NH+]1(CCN(Nc2c3c(ncc2)cc2c(c3)cccc2)CC1)C
InChI:   InChI=1/C18H20N4/c1-21-8-10-22(11-9-21)20-17-6-7-19-18-13-15-5-3-2-4-14(15)12-16(17)18/h2-7,12-13H,8-11H2,1H3,(H,19,20)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.6828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.394 g/mol  logS: -3.2614  SlogP: 1.5452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0434931  Sterimol/B1: 3.58784  Sterimol/B2: 3.60167  Sterimol/B3: 4.17907
  Sterimol/B4: 6.41243  Sterimol/L: 17.2439 
 
 Surface and Volume Properties
  Accessible surface: 551.861  Positive charged surface: 409.214  Negative charged surface: 127.343  Volume: 304.375
  Hydrophobic surface: 479.056  Hydrophilic surface: 72.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03212532
PUBCHEM-ZINC05140835