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ENAMINE-ZINC03338032

 MMsINC code: MMs01381154
Type: Neutral
Formula: C13H26N2O
SMILES:   O=C(NC1CCCC1)C(NC(CCC)C)C
InChI:   InChI=1/C13H26N2O/c1-4-7-10(2)14-11(3)13(16)15-12-8-5-6-9-12/h10-12,14H,4-9H2,1-3H3,(H,15,16)/t10-,11+/m1/s1

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Potential Energy
Epot(MMFF94)=35.9543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.364 g/mol  logS: -2.18459  SlogP: 2.2119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0641405  Sterimol/B1: 2.44188  Sterimol/B2: 3.04978  Sterimol/B3: 3.61698
  Sterimol/B4: 7.57063  Sterimol/L: 13.806 
 
 Surface and Volume Properties
  Accessible surface: 506.665  Positive charged surface: 379.536  Negative charged surface: 127.129  Volume: 257.625
  Hydrophobic surface: 405.01  Hydrophilic surface: 101.655
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs01381155
ENAMINE-ZINC03338032