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PUBCHEM-ZINC05494818

 MMsINC code: MMs03286104
Type: Neutral
Formula: C13H25N3O
SMILES:   O=C(NCCN1CCNCC1)C1CCCCC1
InChI:   InChI=1/C13H25N3O/c17-13(12-4-2-1-3-5-12)15-8-11-16-9-6-14-7-10-16/h12,14H,1-11H2,(H,15,17)

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Potential Energy
Epot(MMFF94)=46.2382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.363 g/mol  logS: -1.4313  SlogP: 0.5881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0523646  Sterimol/B1: 2.55942  Sterimol/B2: 3.28563  Sterimol/B3: 3.70163
  Sterimol/B4: 3.76536  Sterimol/L: 16.2293 
 
 Surface and Volume Properties
  Accessible surface: 501.688  Positive charged surface: 432.611  Negative charged surface: 69.0767  Volume: 256
  Hydrophobic surface: 431.503  Hydrophilic surface: 70.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03286105
PUBCHEM-ZINC05494818