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CHEMBRIDGE-ZINC03001025

 MMsINC code: MMs00749722
Type: Neutral
Formula: C13H26N2O
SMILES:   O=C(NCCN(C)C)CCC1CCCCC1
InChI:   InChI=1/C13H26N2O/c1-15(2)11-10-14-13(16)9-8-12-6-4-3-5-7-12/h12H,3-11H2,1-2H3,(H,14,16)

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Potential Energy
Epot(MMFF94)=27.44 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.364 g/mol  logS: -2.85941  SlogP: 2.0247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0422424  Sterimol/B1: 2.55538  Sterimol/B2: 3.23073  Sterimol/B3: 3.97494
  Sterimol/B4: 4.18803  Sterimol/L: 17.3209 
 
 Surface and Volume Properties
  Accessible surface: 509.197  Positive charged surface: 442.206  Negative charged surface: 66.9902  Volume: 256.125
  Hydrophobic surface: 457.491  Hydrophilic surface: 51.706
 
 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


MMs00749723
CHEMBRIDGE-ZINC03001025