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PUBCHEM-ZINC06891230

 MMsINC code: MMs03892030
Type: Ionized
Formula: C26H39N2O3-
SMILES:   OC(CCCC(Cc1nn(c(CCC)c1C(=O)[O-])-c1ccc(cc1)C(C)(C)C)C)(C)C
InChI:   InChI=1/C26H40N2O3/c1-8-10-22-23(24(29)30)21(17-18(2)11-9-16-26(6,7)31)27-28(22)20-14-12-19(13-15-20)25(3,4)5/h12-15,18,31H,8-11,16-17H2,1-7H3,(H,29,30)/p-1/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=85.4045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.609 g/mol  logS: -7.09418  SlogP: 4.60554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0351377  Sterimol/B1: 2.21834  Sterimol/B2: 3.44464  Sterimol/B3: 3.93124
  Sterimol/B4: 10.2015  Sterimol/L: 22.0346 
 
 Surface and Volume Properties
  Accessible surface: 785.188  Positive charged surface: 540.379  Negative charged surface: 244.809  Volume: 461.25
  Hydrophobic surface: 560.317  Hydrophilic surface: 224.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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: 0
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Parent related molecule:


MMs03892029
PUBCHEM-ZINC06891230