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CHEMBRIDGE-ZINC01175122

 MMsINC code: MMs00680180
Type: Neutral
Formula: C25H22N2O4
SMILES:   Oc1ccc(cc1NC(=O)c1cc2c(cc1)C(=O)N(c1c(cc(cc1C)C)C)C2=O)C
InChI:   InChI=1/C25H22N2O4/c1-13-5-8-21(28)20(11-13)26-23(29)17-6-7-18-19(12-17)25(31)27(24(18)30)22-15(3)9-14(2)10-16(22)4/h5-12,28H,1-4H3,(H,26,29)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.461 g/mol  logS: -6.63541  SlogP: 4.67878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0472272  Sterimol/B1: 2.02549  Sterimol/B2: 3.58324  Sterimol/B3: 5.03015
  Sterimol/B4: 7.10763  Sterimol/L: 21.1126 
 
 Surface and Volume Properties
  Accessible surface: 693.363  Positive charged surface: 388.309  Negative charged surface: 305.054  Volume: 394.75
  Hydrophobic surface: 557.161  Hydrophilic surface: 136.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.