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AURORAFEINCHEMIE-ZINC04046538

 MMsINC code: MMs00464622
Type: Neutral
Formula: C19H22N2O4
SMILES:   O1C(N2C(CCC2=O)C(=O)NC2CCCCC2)c2c(cccc2)C1=O
InChI:   InChI=1/C19H22N2O4/c22-16-11-10-15(17(23)20-12-6-2-1-3-7-12)21(16)18-13-8-4-5-9-14(13)19(24)25-18/h4-5,8-9,12,15,18H,1-3,6-7,10-11H2,(H,20,23)/t15-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.8056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.395 g/mol  logS: -3.71256  SlogP: 2.391  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115089  Sterimol/B1: 2.32042  Sterimol/B2: 2.54776  Sterimol/B3: 5.59546
  Sterimol/B4: 8.18945  Sterimol/L: 14.8666 
 
 Surface and Volume Properties
  Accessible surface: 583.615  Positive charged surface: 383.943  Negative charged surface: 199.672  Volume: 322.5
  Hydrophobic surface: 471.863  Hydrophilic surface: 111.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.