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ANALYTICONDISCOVERY-ZINC04200756

 MMsINC code: MMs00029516
Type: Neutral
Formula: C30H29F2N3O6
SMILES:   Fc1cc(ccc1)C(=O)N1CCN(CC1C(=O)NC(Cc1ccc(OC)cc1)C(OC)=O)C(=O)
c1cc(F)ccc1
InChI:   InChI=1/C30H29F2N3O6/c1-40-24-11-9-19(10-12-24)15-25(30(39)41-2)33-27(36)26-18-34(28(37)20-5-3-7-22(31)16-20)13-14-35(26)29(38)21-6-4-8-23(32)17-21/h3-12,16-17,25-26H,13-15,18H2,1-2H3,(H,33,36)/t25-,26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=221.49 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 565.573 g/mol  logS: -6.45879  SlogP: 2.84067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130421  Sterimol/B1: 3.55419  Sterimol/B2: 5.43366  Sterimol/B3: 7.29112
  Sterimol/B4: 7.5523  Sterimol/L: 18.0314 
 
 Surface and Volume Properties
  Accessible surface: 817.249  Positive charged surface: 521.275  Negative charged surface: 295.974  Volume: 506
  Hydrophobic surface: 725.384  Hydrophilic surface: 91.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.