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ENAMINE-ZINC06939476

 MMsINC code: MMs01714552
Type: Neutral
Formula: C16H31N3O2
SMILES:   O1CCN(CC1CNC(=O)NC1CCCCC1)CC(C)C
InChI:   InChI=1/C16H31N3O2/c1-13(2)11-19-8-9-21-15(12-19)10-17-16(20)18-14-6-4-3-5-7-14/h13-15H,3-12H2,1-2H3,(H2,17,18,20)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=20.3676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.443 g/mol  logS: -1.99559  SlogP: 1.9751  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.035227  Sterimol/B1: 2.88096  Sterimol/B2: 3.19779  Sterimol/B3: 4.12577
  Sterimol/B4: 5.63693  Sterimol/L: 19.835 
 
 Surface and Volume Properties
  Accessible surface: 608.293  Positive charged surface: 499.137  Negative charged surface: 109.157  Volume: 316.75
  Hydrophobic surface: 496.321  Hydrophilic surface: 111.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01714553
ENAMINE-ZINC06939476