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CHEMDIV-ZINC05152306

 MMsINC code: MMs00993366
Type: Neutral
Formula: C17H31N3O
SMILES:   O=C(NC1CCCCC1)N1CCC(N2CCCCC2)CC1
InChI:   InChI=1/C17H31N3O/c21-17(18-15-7-3-1-4-8-15)20-13-9-16(10-14-20)19-11-5-2-6-12-19/h15-16H,1-14H2,(H,18,21)

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Potential Energy
Epot(MMFF94)=3.76807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.455 g/mol  logS: -2.1739  SlogP: 2.979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0646783  Sterimol/B1: 3.37422  Sterimol/B2: 3.59059  Sterimol/B3: 4.04245
  Sterimol/B4: 5.30603  Sterimol/L: 17.2774 
 
 Surface and Volume Properties
  Accessible surface: 565.683  Positive charged surface: 472.038  Negative charged surface: 93.6451  Volume: 311
  Hydrophobic surface: 531.51  Hydrophilic surface: 34.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00993367
CHEMDIV-ZINC05152306