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AURORAFEINCHEMIE-ZINC03999934

 MMsINC code: MMs00460310
Type: Neutral
Formula: C24H28N2O3
SMILES:   O(CC)c1cc(ccc1OCC)\C=C\C12NC(=O)CN1c1c(cccc1)C2(C)C
InChI:   InChI=1/C24H28N2O3/c1-5-28-20-12-11-17(15-21(20)29-6-2)13-14-24-23(3,4)18-9-7-8-10-19(18)26(24)16-22(27)25-24/h7-15H,5-6,16H2,1-4H3,(H,25,27)/b14-13+/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=185.271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.499 g/mol  logS: -5.30597  SlogP: 4.1211  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123568  Sterimol/B1: 2.51895  Sterimol/B2: 4.64485  Sterimol/B3: 6.24053
  Sterimol/B4: 8.78852  Sterimol/L: 16.0085 
 
 Surface and Volume Properties
  Accessible surface: 692.104  Positive charged surface: 453.426  Negative charged surface: 238.678  Volume: 394.25
  Hydrophobic surface: 522.116  Hydrophilic surface: 169.988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.