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NCID-ZINC05519471

 MMsINC code: MMs02470115
Type: Neutral
Formula: C21H39N3O4
SMILES:   O(C(C)(C)C)C(=O)C(NC(=O)C(NC(=O)C1NCCC1)CC(C)C)CC(C)C
InChI:   InChI=1/C21H39N3O4/c1-13(2)11-16(23-18(25)15-9-8-10-22-15)19(26)24-17(12-14(3)4)20(27)28-21(5,6)7/h13-17,22H,8-12H2,1-7H3,(H,23,25)(H,24,26)/t15-,16+,17+/m0/s1

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Potential Energy
Epot(MMFF94)=117.265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.56 g/mol  logS: -4.76364  SlogP: 2.1419  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0684618  Sterimol/B1: 1.98948  Sterimol/B2: 3.25033  Sterimol/B3: 4.44552
  Sterimol/B4: 9.70644  Sterimol/L: 18.9033 
 
 Surface and Volume Properties
  Accessible surface: 709.382  Positive charged surface: 517.32  Negative charged surface: 192.062  Volume: 414.5
  Hydrophobic surface: 498.306  Hydrophilic surface: 211.076
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02470116
NCID-ZINC05519471