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PUBCHEM-ZINC02685556

 MMsINC code: MMs02909914
Type: Neutral
Formula: C22H22N2O4
SMILES:   O(C)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)NC(CCC)C(O)=O
InChI:   InChI=1/C22H22N2O4/c1-3-6-19(22(26)27)24-21(25)17-13-20(14-9-11-15(28-2)12-10-14)23-18-8-5-4-7-16(17)18/h4-5,7-13,19H,3,6H2,1-2H3,(H,24,25)(H,26,27)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.428 g/mol  logS: -5.60515  SlogP: 3.8935  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0991926  Sterimol/B1: 2.07967  Sterimol/B2: 2.56309  Sterimol/B3: 6.70952
  Sterimol/B4: 11.9284  Sterimol/L: 15.2966 
 
 Surface and Volume Properties
  Accessible surface: 662.138  Positive charged surface: 407.958  Negative charged surface: 243.669  Volume: 363.75
  Hydrophobic surface: 501.408  Hydrophilic surface: 160.73
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs02909915
PUBCHEM-ZINC02685556