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NIH-ZINC01051306

 MMsINC code: MMs02522480
Type: Neutral
Formula: C22H22N2O4
SMILES:   OC(=O)C1CC=CCC1C(=O)Nc1ccc(cc1)C(=O)N(C)c1ccccc1
InChI:   InChI=1/C22H22N2O4/c1-24(17-7-3-2-4-8-17)21(26)15-11-13-16(14-12-15)23-20(25)18-9-5-6-10-19(18)22(27)28/h2-8,11-14,18-19H,9-10H2,1H3,(H,23,25)(H,27,28)/t18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.428 g/mol  logS: -3.37827  SlogP: 3.5687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0466004  Sterimol/B1: 2.59771  Sterimol/B2: 3.79074  Sterimol/B3: 4.22352
  Sterimol/B4: 6.14066  Sterimol/L: 18.5741 
 
 Surface and Volume Properties
  Accessible surface: 619.709  Positive charged surface: 386.313  Negative charged surface: 233.397  Volume: 356.25
  Hydrophobic surface: 475.105  Hydrophilic surface: 144.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02522481
NIH-ZINC01051306