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AURORAFEINCHEMIE-ZINC04073385

 MMsINC code: MMs00466361
Type: Neutral
Formula: C24H24FN3O3
SMILES:   Fc1cc(ccc1)CCN1CC(=O)N2CCc3c([nH]c4c3cc(OC)cc4)C2(C)C1=O
InChI:   InChI=1/C24H24FN3O3/c1-24-22-18(19-13-17(31-2)6-7-20(19)26-22)9-11-28(24)21(29)14-27(23(24)30)10-8-15-4-3-5-16(25)12-15/h3-7,12-13,26H,8-11,14H2,1-2H3/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.472 g/mol  logS: -4.76907  SlogP: 3.31184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0595521  Sterimol/B1: 2.04249  Sterimol/B2: 4.30125  Sterimol/B3: 5.80709
  Sterimol/B4: 7.2352  Sterimol/L: 19.73 
 
 Surface and Volume Properties
  Accessible surface: 672.957  Positive charged surface: 431.523  Negative charged surface: 236.562  Volume: 391.375
  Hydrophobic surface: 577.87  Hydrophilic surface: 95.087
 
 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.