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PUBCHEM-ZINC06244301

 MMsINC code: MMs03634250
Type: Neutral
Formula: C19H33N6O3+
SMILES:   O=C1NC(=O)N(c2[nH]c([n+](c12)C)CC(=O)NCCN(CCCC)CCCC)C
InChI:   InChI=1/C19H32N6O3/c1-5-7-10-25(11-8-6-2)12-9-20-15(26)13-14-21-17-16(23(14)3)18(27)22-19(28)24(17)4/h5-13H2,1-4H3,(H2,20,22,26,27,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.6147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.512 g/mol  logS: -2.79564  SlogP: 1.05887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0712631  Sterimol/B1: 2.5616  Sterimol/B2: 2.94377  Sterimol/B3: 6.03256
  Sterimol/B4: 10.2973  Sterimol/L: 18.6328 
 
 Surface and Volume Properties
  Accessible surface: 739.143  Positive charged surface: 594.541  Negative charged surface: 144.602  Volume: 393.5
  Hydrophobic surface: 476.597  Hydrophilic surface: 262.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 3
  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: 0
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Ions/Tautomers related molecules


MMs03634251
PUBCHEM-ZINC06244301