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AURORAFEINCHEMIE-ZINC02412995

 MMsINC code: MMs00453214
Type: Neutral
Formula: C22H24N2O2
SMILES:   O(C)c1cc(ccc1)\C=C\C12NC(=O)CCN1c1c(cccc1)C2(C)C
InChI:   InChI=1/C22H24N2O2/c1-21(2)18-9-4-5-10-19(18)24-14-12-20(25)23-22(21,24)13-11-16-7-6-8-17(15-16)26-3/h4-11,13,15H,12,14H2,1-3H3,(H,23,25)/b13-11+/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.446 g/mol  logS: -4.48309  SlogP: 3.7224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180934  Sterimol/B1: 2.1455  Sterimol/B2: 4.48793  Sterimol/B3: 6.5238
  Sterimol/B4: 6.8298  Sterimol/L: 15.9826 
 
 Surface and Volume Properties
  Accessible surface: 591.487  Positive charged surface: 378.433  Negative charged surface: 213.053  Volume: 347.875
  Hydrophobic surface: 487.403  Hydrophilic surface: 104.084
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.