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CHEMDIV-ZINC03895855

 MMsINC code: MMs00917630
Type: Neutral
Formula: C22H40N2O2
SMILES:   O=C(NC(CC(C)C)C(=O)NC1CCCC(C)C1C)C1CCC(CC1)C
InChI:   InChI=1/C22H40N2O2/c1-14(2)13-20(24-21(25)18-11-9-15(3)10-12-18)22(26)23-19-8-6-7-16(4)17(19)5/h14-20H,6-13H2,1-5H3,(H,23,26)(H,24,25)/t15-,16-,17-,18+,19+,20+/m0/s1

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Potential Energy
Epot(MMFF94)=86.8909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.574 g/mol  logS: -6.05297  SlogP: 4.2845  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0710786  Sterimol/B1: 2.11263  Sterimol/B2: 4.04343  Sterimol/B3: 5.73379
  Sterimol/B4: 7.39927  Sterimol/L: 17.7676 
 
 Surface and Volume Properties
  Accessible surface: 661.734  Positive charged surface: 499.086  Negative charged surface: 162.648  Volume: 393.5
  Hydrophobic surface: 534.757  Hydrophilic surface: 126.977
 
 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.