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PUBCHEM-ZINC03716424

 MMsINC code: MMs03055527
Type: Ionized
Formula: C18H25N4+
SMILES:   [NH+]1(CCC(CC1)c1nn(c2NCCc12)-c1ccc(cc1)C)C
InChI:   InChI=1/C18H24N4/c1-13-3-5-15(6-4-13)22-18-16(7-10-19-18)17(20-22)14-8-11-21(2)12-9-14/h3-6,14,19H,7-12H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.5753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.426 g/mol  logS: -2.79269  SlogP: 1.54079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0558881  Sterimol/B1: 2.39675  Sterimol/B2: 3.63104  Sterimol/B3: 3.65227
  Sterimol/B4: 8.87117  Sterimol/L: 16.4747 
 
 Surface and Volume Properties
  Accessible surface: 583.038  Positive charged surface: 450.486  Negative charged surface: 132.552  Volume: 313.875
  Hydrophobic surface: 503.099  Hydrophilic surface: 79.939
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03055526
PUBCHEM-ZINC03716424