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AURORAFEINCHEMIE-ZINC04044087

 MMsINC code: MMs00464283
Type: Neutral
Formula: C23H22FN3O3
SMILES:   Fc1ccc(cc1)CN1CC(=O)N2CCc3c([nH]c4c3cc(OC)cc4)C2(C)C1=O
InChI:   InChI=1/C23H22FN3O3/c1-23-21-17(18-11-16(30-2)7-8-19(18)25-21)9-10-27(23)20(28)13-26(22(23)29)12-14-3-5-15(24)6-4-14/h3-8,11,25H,9-10,12-13H2,1-2H3/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.56 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.445 g/mol  logS: -4.7076  SlogP: 3.53577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0693443  Sterimol/B1: 2.09302  Sterimol/B2: 5.03611  Sterimol/B3: 5.15157
  Sterimol/B4: 6.24928  Sterimol/L: 19.3452 
 
 Surface and Volume Properties
  Accessible surface: 635.897  Positive charged surface: 409.308  Negative charged surface: 221.718  Volume: 373.125
  Hydrophobic surface: 535.586  Hydrophilic surface: 100.311
 
 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.