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PUBCHEM-ZINC02525356

 MMsINC code: MMs02893490
Type: Neutral
Formula: C13H27N3O2
SMILES:   O(C(C)(C)C)C(=O)N1CCN(CC1)CCCCN
InChI:   InChI=1/C13H27N3O2/c1-13(2,3)18-12(17)16-10-8-15(9-11-16)7-5-4-6-14/h4-11,14H2,1-3H3

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Potential Energy
Epot(MMFF94)=39.0842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.378 g/mol  logS: -0.8572  SlogP: 1.278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0524748  Sterimol/B1: 2.61157  Sterimol/B2: 4.28105  Sterimol/B3: 4.39441
  Sterimol/B4: 4.56951  Sterimol/L: 17.2699 
 
 Surface and Volume Properties
  Accessible surface: 541.328  Positive charged surface: 452.615  Negative charged surface: 88.7134  Volume: 275.375
  Hydrophobic surface: 401.119  Hydrophilic surface: 140.209
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02893491
PUBCHEM-ZINC02525356