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CHEMBRIDGE-ZINC05027795

 MMsINC code: MMs00828807
Type: Neutral
Formula: C23H23N3O5
SMILES:   O=C1N(c2ccccc2)C(=O)N(CC=C)C1CC(=O)Nc1ccc(cc1)C(OCC)=O
InChI:   InChI=1/C23H23N3O5/c1-3-14-25-19(21(28)26(23(25)30)18-8-6-5-7-9-18)15-20(27)24-17-12-10-16(11-13-17)22(29)31-4-2/h3,5-13,19H,1,4,14-15H2,2H3,(H,24,27)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.3501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.453 g/mol  logS: -4.83588  SlogP: 3.2153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0204779  Sterimol/B1: 3.06619  Sterimol/B2: 3.72262  Sterimol/B3: 6.28151
  Sterimol/B4: 6.7939  Sterimol/L: 20.9232 
 
 Surface and Volume Properties
  Accessible surface: 722.948  Positive charged surface: 437.528  Negative charged surface: 285.42  Volume: 396.875
  Hydrophobic surface: 527.946  Hydrophilic surface: 195.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.