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PUBCHEM-ZINC06157997

 MMsINC code: MMs03569031
Type: Neutral
Formula: C21H22N2O3
SMILES:   O(C(=O)C1=CN2C(CC1/C(=C\C)/C=O)c1[nH]c3c(c1CC2)cccc3)C
InChI:   InChI=1/C21H22N2O3/c1-3-13(12-24)16-10-19-20-15(14-6-4-5-7-18(14)22-20)8-9-23(19)11-17(16)21(25)26-2/h3-7,11-12,16,19,22H,8-10H2,1-2H3/b13-3-/t16-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.3213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.418 g/mol  logS: -3.54921  SlogP: 3.38457  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0731417  Sterimol/B1: 2.27232  Sterimol/B2: 2.60423  Sterimol/B3: 5.28693
  Sterimol/B4: 7.57453  Sterimol/L: 16.714 
 
 Surface and Volume Properties
  Accessible surface: 583.708  Positive charged surface: 403.395  Negative charged surface: 175.092  Volume: 338.5
  Hydrophobic surface: 474.847  Hydrophilic surface: 108.861
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.