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PUBCHEM-ZINC06469904

 MMsINC code: MMs03751401
Type: Ionized
Formula: C25H37N2O3-
SMILES:   O(C(CCCC(Cc1nn(c(C)c1C(=O)[O-])-c1ccc(cc1)C(C)(C)C)C)(C)C)C
InChI:   InChI=1/C25H38N2O3/c1-17(10-9-15-25(6,7)30-8)16-21-22(23(28)29)18(2)27(26-21)20-13-11-19(12-14-20)24(3,4)5/h11-14,17H,9-10,15-16H2,1-8H3,(H,28,29)/p-1/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=94.7771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.582 g/mol  logS: -6.72237  SlogP: 4.61559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361872  Sterimol/B1: 2.76327  Sterimol/B2: 3.06518  Sterimol/B3: 4.75336
  Sterimol/B4: 8.09604  Sterimol/L: 21.8946 
 
 Surface and Volume Properties
  Accessible surface: 758.513  Positive charged surface: 530.475  Negative charged surface: 228.038  Volume: 446.375
  Hydrophobic surface: 585.072  Hydrophilic surface: 173.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1
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Parent related molecule:


MMs03751400
PUBCHEM-ZINC06469904