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CHEMDIV-ZINC06874622

 MMsINC code: MMs01050472
Type: Neutral
Formula: C22H24N2O4
SMILES:   O=C1N(Cc2c1cccc2)C(CC(C)C)C(=O)Nc1ccc(cc1)C(OC)=O
InChI:   InChI=1/C22H24N2O4/c1-14(2)12-19(24-13-16-6-4-5-7-18(16)21(24)26)20(25)23-17-10-8-15(9-11-17)22(27)28-3/h4-11,14,19H,12-13H2,1-3H3,(H,23,25)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.444 g/mol  logS: -5.485  SlogP: 3.7488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.075615  Sterimol/B1: 2.30774  Sterimol/B2: 2.37565  Sterimol/B3: 5.64455
  Sterimol/B4: 9.62603  Sterimol/L: 17.7244 
 
 Surface and Volume Properties
  Accessible surface: 673.285  Positive charged surface: 434.037  Negative charged surface: 239.248  Volume: 372.5
  Hydrophobic surface: 539.326  Hydrophilic surface: 133.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.