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ENAMINE-ZINC03592588

 MMsINC code: MMs01519180
Type: Neutral
Formula: C16H27N3O3
SMILES:   O=C1N(CC(=O)NC(C(C)C)C)C(=O)NC12CCC(CC2)C
InChI:   InChI=1/C16H27N3O3/c1-10(2)12(4)17-13(20)9-19-14(21)16(18-15(19)22)7-5-11(3)6-8-16/h10-12H,5-9H2,1-4H3,(H,17,20)(H,18,22)/t11-,12-,16+/m1/s1

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Potential Energy
Epot(MMFF94)=28.7589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.41 g/mol  logS: -3.25138  SlogP: 1.6478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0534297  Sterimol/B1: 3.03251  Sterimol/B2: 3.86624  Sterimol/B3: 4.05633
  Sterimol/B4: 4.79693  Sterimol/L: 17.7774 
 
 Surface and Volume Properties
  Accessible surface: 568.911  Positive charged surface: 394.5  Negative charged surface: 174.411  Volume: 306.5
  Hydrophobic surface: 375.391  Hydrophilic surface: 193.52
 
 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: no related molecules available.