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PUBCHEM-ZINC05063522

 MMsINC code: MMs03195789
Type: Neutral
Formula: C22H23N3O5
SMILES:   O(CC(=O)Nc1ccc(cc1)C)c1ccccc1C1NC(=O)NC(C)=C1C(OC)=O
InChI:   InChI=1/C22H23N3O5/c1-13-8-10-15(11-9-13)24-18(26)12-30-17-7-5-4-6-16(17)20-19(21(27)29-3)14(2)23-22(28)25-20/h4-11,20H,12H2,1-3H3,(H,24,26)(H2,23,25,28)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.6675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.442 g/mol  logS: -5.03829  SlogP: 2.90892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0987965  Sterimol/B1: 3.14213  Sterimol/B2: 4.5891  Sterimol/B3: 5.80444
  Sterimol/B4: 7.83769  Sterimol/L: 18.027 
 
 Surface and Volume Properties
  Accessible surface: 680.879  Positive charged surface: 444.189  Negative charged surface: 236.69  Volume: 381
  Hydrophobic surface: 528.441  Hydrophilic surface: 152.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.