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CHEMBRIDGE-ZINC01115975

 MMsINC code: MMs00663295
Type: Neutral
Formula: C27H28N2O4
SMILES:   OC(=O)c1cc(NC(=O)C(CC)c2ccccc2)c(NC(=O)C(CC)c2ccccc2)cc1
InChI:   InChI=1/C27H28N2O4/c1-3-21(18-11-7-5-8-12-18)25(30)28-23-16-15-20(27(32)33)17-24(23)29-26(31)22(4-2)19-13-9-6-10-14-19/h5-17,21-22H,3-4H2,1-2H3,(H,28,30)(H,29,31)(H,32,33)/t21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.531 g/mol  logS: -6.85118  SlogP: 5.6494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0761341  Sterimol/B1: 2.32964  Sterimol/B2: 2.50549  Sterimol/B3: 5.93266
  Sterimol/B4: 11.3887  Sterimol/L: 19.8998 
 
 Surface and Volume Properties
  Accessible surface: 767.691  Positive charged surface: 461.079  Negative charged surface: 306.612  Volume: 436.5
  Hydrophobic surface: 583.501  Hydrophilic surface: 184.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00663296
CHEMBRIDGE-ZINC01115975