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OTAVA-ZINC01962064

 MMsINC code: MMs02573650
Type: Neutral
Formula: C25H26N2O4
SMILES:   O(C(=O)CNC(=O)c1ccc(cc1)C(C)(C)C)CC(=O)Nc1c2c(ccc1)cccc2
InChI:   InChI=1/C25H26N2O4/c1-25(2,3)19-13-11-18(12-14-19)24(30)26-15-23(29)31-16-22(28)27-21-10-6-8-17-7-4-5-9-20(17)21/h4-14H,15-16H2,1-3H3,(H,26,30)(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.493 g/mol  logS: -7.83307  SlogP: 4.049  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0130967  Sterimol/B1: 2.20369  Sterimol/B2: 4.55673  Sterimol/B3: 4.81849
  Sterimol/B4: 5.40704  Sterimol/L: 23.8635 
 
 Surface and Volume Properties
  Accessible surface: 744.109  Positive charged surface: 438.094  Negative charged surface: 295.909  Volume: 410.75
  Hydrophobic surface: 560.768  Hydrophilic surface: 183.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.