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CHEMDIV-ZINC03895677

 MMsINC code: MMs00917537
Type: Neutral
Formula: C21H38N2O2
SMILES:   O=C(NC(C(C)C)C(=O)NC1CCCC(C)C1C)C1CCC(CC1)C
InChI:   InChI=1/C21H38N2O2/c1-13(2)19(23-20(24)17-11-9-14(3)10-12-17)21(25)22-18-8-6-7-15(4)16(18)5/h13-19H,6-12H2,1-5H3,(H,22,25)(H,23,24)/t14-,15-,16-,17+,18+,19-/m0/s1

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Potential Energy
Epot(MMFF94)=75.9683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.547 g/mol  logS: -5.2243  SlogP: 3.8944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0954602  Sterimol/B1: 2.38385  Sterimol/B2: 3.01791  Sterimol/B3: 4.90869
  Sterimol/B4: 8.59897  Sterimol/L: 16.3774 
 
 Surface and Volume Properties
  Accessible surface: 632.312  Positive charged surface: 470.955  Negative charged surface: 161.357  Volume: 377.875
  Hydrophobic surface: 503.187  Hydrophilic surface: 129.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.