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PUBCHEM-ZINC00294060

 MMsINC code: MMs02651237
Type: Ionized
Formula: C18H25N4+
SMILES:   [NH+]1(CCN(CC1)c1ncccc1)Cc1ccc(N(C)C)cc1
InChI:   InChI=1/C18H24N4/c1-20(2)17-8-6-16(7-9-17)15-21-11-13-22(14-12-21)18-5-3-4-10-19-18/h3-10H,11-15H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.426 g/mol  logS: -2.08306  SlogP: 1.3191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0518605  Sterimol/B1: 2.68902  Sterimol/B2: 3.24875  Sterimol/B3: 4.19421
  Sterimol/B4: 5.92982  Sterimol/L: 18.888 
 
 Surface and Volume Properties
  Accessible surface: 586.029  Positive charged surface: 476.933  Negative charged surface: 109.095  Volume: 321.5
  Hydrophobic surface: 544.167  Hydrophilic surface: 41.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs02651236
PUBCHEM-ZINC00294060