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PUBCHEM-ZINC06469904

 MMsINC code: MMs03751400
Type: Neutral
Formula: C25H38N2O3
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)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=123.502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.59 g/mol  logS: -6.46192  SlogP: 5.95029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404023  Sterimol/B1: 2.32618  Sterimol/B2: 3.82342  Sterimol/B3: 5.31027
  Sterimol/B4: 8.54829  Sterimol/L: 21.0195 
 
 Surface and Volume Properties
  Accessible surface: 760.097  Positive charged surface: 516.563  Negative charged surface: 243.535  Volume: 441.5
  Hydrophobic surface: 557.647  Hydrophilic surface: 202.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03751401
PUBCHEM-ZINC06469904