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PUBCHEM-ZINC04550720

 MMsINC code: MMs03132674
Type: Neutral
Formula: C20H34N2O2
SMILES:   O=C(NC1CCCC(C)C1C)CCC(=O)NCCC=1CCCCC=1
InChI:   InChI=1/C20H34N2O2/c1-15-7-6-10-18(16(15)2)22-20(24)12-11-19(23)21-14-13-17-8-4-3-5-9-17/h8,15-16,18H,3-7,9-14H2,1-2H3,(H,21,23)(H,22,24)/t15-,16-,18-/m1/s1

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Potential Energy
Epot(MMFF94)=33.0717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.504 g/mol  logS: -3.855  SlogP: 3.7142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0295471  Sterimol/B1: 2.20251  Sterimol/B2: 3.46529  Sterimol/B3: 4.69316
  Sterimol/B4: 5.24016  Sterimol/L: 21.4264 
 
 Surface and Volume Properties
  Accessible surface: 664.606  Positive charged surface: 505.082  Negative charged surface: 159.524  Volume: 360.125
  Hydrophobic surface: 532.135  Hydrophilic surface: 132.471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.