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AURORAFEINCHEMIE-ZINC05428008

 MMsINC code: MMs00475288
Type: Neutral
Formula: C24H26FN3O3
SMILES:   Fc1ccc(cc1)CNC(=O)CCCCCN1C(=O)C2N(Cc3c(C2)cccc3)C1=O
InChI:   InChI=1/C24H26FN3O3/c25-20-11-9-17(10-12-20)15-26-22(29)8-2-1-5-13-27-23(30)21-14-18-6-3-4-7-19(18)16-28(21)24(27)31/h3-4,6-7,9-12,21H,1-2,5,8,13-16H2,(H,26,29)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.8475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.488 g/mol  logS: -4.60295  SlogP: 3.92417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0402196  Sterimol/B1: 2.30953  Sterimol/B2: 3.82467  Sterimol/B3: 4.33674
  Sterimol/B4: 6.95253  Sterimol/L: 23.8228 
 
 Surface and Volume Properties
  Accessible surface: 744.374  Positive charged surface: 463.542  Negative charged surface: 280.832  Volume: 402.875
  Hydrophobic surface: 613.908  Hydrophilic surface: 130.466
 
 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.