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PUBCHEM-ZINC05759811

 MMsINC code: MMs03373452
Type: Ionized
Formula: C13H27N4O2+
SMILES:   O=C(NC(CC(C)C)CNCC(=O)N)C1[NH2+]CCC1
InChI:   InChI=1/C13H26N4O2/c1-9(2)6-10(7-15-8-12(14)18)17-13(19)11-4-3-5-16-11/h9-11,15-16H,3-8H2,1-2H3,(H2,14,18)(H,17,19)/p+1/t10-,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.41 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.385 g/mol  logS: -1.66296  SlogP: -1.682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13372  Sterimol/B1: 2.85695  Sterimol/B2: 4.16551  Sterimol/B3: 4.33637
  Sterimol/B4: 7.1828  Sterimol/L: 12.7736 
 
 Surface and Volume Properties
  Accessible surface: 528.142  Positive charged surface: 411.925  Negative charged surface: 116.217  Volume: 285.25
  Hydrophobic surface: 321.713  Hydrophilic surface: 206.429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03373451
PUBCHEM-ZINC05759811