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AURORAFEINCHEMIE-ZINC02644243

 MMsINC code: MMs00455306
Type: Neutral
Formula: C22H23N3O4
SMILES:   o1c(nnc1COC(=O)C(NC(=O)c1ccc(cc1)C)C(C)C)-c1ccccc1
InChI:   InChI=1/C22H23N3O4/c1-14(2)19(23-20(26)16-11-9-15(3)10-12-16)22(27)28-13-18-24-25-21(29-18)17-7-5-4-6-8-17/h4-12,14,19H,13H2,1-3H3,(H,23,26)/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=98.7901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.443 g/mol  logS: -6.7106  SlogP: 3.80922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0537169  Sterimol/B1: 3.15522  Sterimol/B2: 3.53732  Sterimol/B3: 4.74607
  Sterimol/B4: 6.73737  Sterimol/L: 22.4799 
 
 Surface and Volume Properties
  Accessible surface: 704.224  Positive charged surface: 400.248  Negative charged surface: 303.975  Volume: 379.875
  Hydrophobic surface: 536.242  Hydrophilic surface: 167.982
 
 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.