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CHEMBRIDGE-ZINC01067273

 MMsINC code: MMs00657294
Type: Neutral
Formula: C26H22N2O4
SMILES:   O1c2c(C=C(c3cc(ccc3)C(=O)Nc3cc(NC(=O)C(C)C)ccc3)C1=O)cccc2
InChI:   InChI=1/C26H22N2O4/c1-16(2)24(29)27-20-10-6-11-21(15-20)28-25(30)19-9-5-8-17(13-19)22-14-18-7-3-4-12-23(18)32-26(22)31/h3-16H,1-2H3,(H,27,29)(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.472 g/mol  logS: -7.13147  SlogP: 4.993  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0369216  Sterimol/B1: 3.12769  Sterimol/B2: 3.31368  Sterimol/B3: 4.52441
  Sterimol/B4: 7.91902  Sterimol/L: 22.3966 
 
 Surface and Volume Properties
  Accessible surface: 731.462  Positive charged surface: 421.319  Negative charged surface: 310.143  Volume: 407.875
  Hydrophobic surface: 566.565  Hydrophilic surface: 164.897
 
 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.