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IBS-ZINC05342705

 MMsINC code: MMs01940323
Type: Neutral
Formula: C22H24N2O5
SMILES:   O(C)c1ccc(cc1)\C=C\C(=O)C=1C(=O)N(CCC=2CCCCC=2)C(=O)NC=1O
InChI:   InChI=1/C22H24N2O5/c1-29-17-10-7-16(8-11-17)9-12-18(25)19-20(26)23-22(28)24(21(19)27)14-13-15-5-3-2-4-6-15/h5,7-12,26H,2-4,6,13-14H2,1H3,(H,23,28)/b12-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.46 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.443 g/mol  logS: -4.90274  SlogP: 3.4894  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0205408  Sterimol/B1: 2.37183  Sterimol/B2: 2.85204  Sterimol/B3: 3.02193
  Sterimol/B4: 11.9593  Sterimol/L: 17.4438 
 
 Surface and Volume Properties
  Accessible surface: 681.25  Positive charged surface: 464.604  Negative charged surface: 216.646  Volume: 374.25
  Hydrophobic surface: 508.118  Hydrophilic surface: 173.132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.