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CHEMDIV-ZINC03895731

 MMsINC code: MMs00917570
Type: Neutral
Formula: C20H35N3O4
SMILES:   O(CC)C(=O)N1CCC(NC(=O)C(NC(=O)C2CCCCC2)C(C)C)CC1
InChI:   InChI=1/C20H35N3O4/c1-4-27-20(26)23-12-10-16(11-13-23)21-19(25)17(14(2)3)22-18(24)15-8-6-5-7-9-15/h14-17H,4-13H2,1-3H3,(H,21,25)(H,22,24)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=30.1327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.517 g/mol  logS: -3.54394  SlogP: 2.4446  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0558667  Sterimol/B1: 2.98106  Sterimol/B2: 3.99169  Sterimol/B3: 5.05138
  Sterimol/B4: 5.71295  Sterimol/L: 21.4422 
 
 Surface and Volume Properties
  Accessible surface: 691.704  Positive charged surface: 533.5  Negative charged surface: 158.205  Volume: 387.375
  Hydrophobic surface: 540.912  Hydrophilic surface: 150.792
 
 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.