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PUBCHEM-ZINC04172616

 MMsINC code: MMs03095980
Type: Neutral
Formula: C30H34FN3O2
SMILES:   Fc1ccc(cc1)CC(Oc1cc(ccc1)-c1nc2n(C=CC(=C2)C)c1NC(CC(C)(C)C)(
C)C)=O
InChI:   InChI=1/C30H34FN3O2/c1-20-14-15-34-25(16-20)32-27(28(34)33-30(5,6)19-29(2,3)4)22-8-7-9-24(18-22)36-26(35)17-21-10-12-23(31)13-11-21/h7-16,18,33H,17,19H2,1-6H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=427.216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 487.619 g/mol  logS: -8.64859  SlogP: 7.35157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0528594  Sterimol/B1: 1.969  Sterimol/B2: 3.61921  Sterimol/B3: 4.13298
  Sterimol/B4: 12.0464  Sterimol/L: 18.8403 
 
 Surface and Volume Properties
  Accessible surface: 783.922  Positive charged surface: 473.468  Negative charged surface: 310.453  Volume: 478.125
  Hydrophobic surface: 680.551  Hydrophilic surface: 103.371
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.