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PHARMEK-ZINC01767367

 MMsINC code: MMs02621813
Type: Neutral
Formula: C27H29F3N2O3
SMILES:   FC(F)(F)C(=O)N1c2c(NC3=C(C1c1ccc(OCCCC)cc1)C(=O)CC(C3)(C)C)c
ccc2
InChI:   InChI=1/C27H29F3N2O3/c1-4-5-14-35-18-12-10-17(11-13-18)24-23-20(15-26(2,3)16-22(23)33)31-19-8-6-7-9-21(19)32(24)25(34)27(28,29)30/h6-13,24,31H,4-5,14-16H2,1-3H3/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=185.547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.534 g/mol  logS: -7.42895  SlogP: 7.0862  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.159158  Sterimol/B1: 4.44086  Sterimol/B2: 4.47319  Sterimol/B3: 5.69948
  Sterimol/B4: 7.66709  Sterimol/L: 17.7809 
 
 Surface and Volume Properties
  Accessible surface: 729.936  Positive charged surface: 443.6  Negative charged surface: 286.336  Volume: 442.375
  Hydrophobic surface: 515.084  Hydrophilic surface: 214.852
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.