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AURORAFEINCHEMIE-ZINC02120197

 MMsINC code: MMs00450763
Type: Neutral
Formula: C24H28N2O3
SMILES:   O(C)c1c(cccc1OC)\C=C\C12NC(=O)CN1c1c(cc(cc1)CC)C2(C)C
InChI:   InChI=1/C24H28N2O3/c1-6-16-10-11-19-18(14-16)23(2,3)24(25-21(27)15-26(19)24)13-12-17-8-7-9-20(28-4)22(17)29-5/h7-14H,6,15H2,1-5H3,(H,25,27)/b13-12+/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=197.585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.499 g/mol  logS: -5.64069  SlogP: 3.90327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0823664  Sterimol/B1: 3.663  Sterimol/B2: 3.9432  Sterimol/B3: 4.91853
  Sterimol/B4: 7.83666  Sterimol/L: 19.2183 
 
 Surface and Volume Properties
  Accessible surface: 670.479  Positive charged surface: 463.531  Negative charged surface: 206.948  Volume: 393.25
  Hydrophobic surface: 532.851  Hydrophilic surface: 137.628
 
 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.