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PUBCHEM-ZINC06039694

 MMsINC code: MMs03508508
Type: Neutral
Formula: C20H38N2O2
SMILES:   O=C(NC1CC(CC(C1)(C)C)(CNC(=O)CCCC)C)CCCC
InChI:   InChI=1/C20H38N2O2/c1-6-8-10-17(23)21-15-20(5)13-16(12-19(3,4)14-20)22-18(24)11-9-7-2/h16H,6-15H2,1-5H3,(H,21,23)(H,22,24)/t16-,20+/m1/s1

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Potential Energy
Epot(MMFF94)=50.182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.536 g/mol  logS: -4.67928  SlogP: 4.1842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0511959  Sterimol/B1: 3.3717  Sterimol/B2: 3.63128  Sterimol/B3: 3.99234
  Sterimol/B4: 8.53907  Sterimol/L: 20.0105 
 
 Surface and Volume Properties
  Accessible surface: 677.2  Positive charged surface: 517.037  Negative charged surface: 160.163  Volume: 375.5
  Hydrophobic surface: 525.591  Hydrophilic surface: 151.609
 
 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: no related molecules available.