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FDA-ZINC03782486

 MMsINC code: MMs01725868
Type: Neutral
Formula: C29H38FN3O3
SMILES:   Fc1cc2c(cc1)C(C(C)C)C(OC(=O)COC)(CC2)CCN(CCCc1[nH]c2c(n1)ccc
c2)C
InChI:   InChI=1/C29H38FN3O3/c1-20(2)28-23-12-11-22(30)18-21(23)13-14-29(28,36-27(34)19-35-4)15-17-33(3)16-7-10-26-31-24-8-5-6-9-25(24)32-26/h5-6,8-9,11-12,18,20,28H,7,10,13-17,19H2,1-4H3,(H,31,32)/t28-,29-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=195.928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 495.639 g/mol  logS: -6.26587  SlogP: 5.27084  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0751617  Sterimol/B1: 2.65301  Sterimol/B2: 5.57555  Sterimol/B3: 6.68052
  Sterimol/B4: 8.42661  Sterimol/L: 21.4926 
 
 Surface and Volume Properties
  Accessible surface: 820.546  Positive charged surface: 577.647  Negative charged surface: 242.899  Volume: 489.875
  Hydrophobic surface: 724.4  Hydrophilic surface: 96.146
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01725869
FDA-ZINC03782486