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CHEMBRIDGE-ZINC04821303

 MMsINC code: MMs00793495
Type: Neutral
Formula: C21H23N3O4
SMILES:   O(C)c1ccc(cc1O)C1NC(=O)NC(C)=C1C(=O)Nc1ccc(cc1)CC
InChI:   InChI=1/C21H23N3O4/c1-4-13-5-8-15(9-6-13)23-20(26)18-12(2)22-21(27)24-19(18)14-7-10-17(28-3)16(25)11-14/h5-11,19,25H,4H2,1-3H3,(H,23,26)(H2,22,24,27)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.4993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.432 g/mol  logS: -4.78339  SlogP: 3.32527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123277  Sterimol/B1: 3.00893  Sterimol/B2: 4.89962  Sterimol/B3: 5.9518
  Sterimol/B4: 7.49349  Sterimol/L: 16.5661 
 
 Surface and Volume Properties
  Accessible surface: 631.827  Positive charged surface: 412.041  Negative charged surface: 219.786  Volume: 362.375
  Hydrophobic surface: 436.963  Hydrophilic surface: 194.864
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.