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IBS-ZINC02197796

 MMsINC code: MMs01799450
Type: Neutral
Formula: C22H22N2O4
SMILES:   O(CC(O)CN1C(=O)C(NC1=O)(C)C)c1ccc(cc1)-c1ccc(cc1)C#C
InChI:   InChI=1/C22H22N2O4/c1-4-15-5-7-16(8-6-15)17-9-11-19(12-10-17)28-14-18(25)13-24-20(26)22(2,3)23-21(24)27/h1,5-12,18,25H,13-14H2,2-3H3,(H,23,27)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.0591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.428 g/mol  logS: -5.64968  SlogP: 2.40501  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0203436  Sterimol/B1: 2.93699  Sterimol/B2: 2.98128  Sterimol/B3: 4.99701
  Sterimol/B4: 5.26251  Sterimol/L: 23.6298 
 
 Surface and Volume Properties
  Accessible surface: 676.205  Positive charged surface: 359.344  Negative charged surface: 306.674  Volume: 366.125
  Hydrophobic surface: 510.899  Hydrophilic surface: 165.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.