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AURORAFEINCHEMIE-ZINC03999744

 MMsINC code: MMs00460210
Type: Neutral
Formula: C25H33FN2O2
SMILES:   Fc1ccc(N2CCN(CC2)CC2C3C(OC2=O)CC2(C(C3)=C(CCC2)C)C)cc1
InChI:   InChI=1/C25H33FN2O2/c1-17-4-3-9-25(2)15-23-20(14-22(17)25)21(24(29)30-23)16-27-10-12-28(13-11-27)19-7-5-18(26)6-8-19/h5-8,20-21,23H,3-4,9-16H2,1-2H3/t20-,21-,23-,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=169.672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.549 g/mol  logS: -4.76851  SlogP: 4.406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0530207  Sterimol/B1: 2.17911  Sterimol/B2: 3.27187  Sterimol/B3: 4.75476
  Sterimol/B4: 7.14543  Sterimol/L: 20.6349 
 
 Surface and Volume Properties
  Accessible surface: 669.566  Positive charged surface: 467.135  Negative charged surface: 202.431  Volume: 409.75
  Hydrophobic surface: 594.86  Hydrophilic surface: 74.706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00460211
AURORAFEINCHEMIE-ZINC03999744