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CHEMBRIDGE-ZINC03001035

 MMsINC code: MMs00749730
Type: Neutral
Formula: C27H24F2N2O4
SMILES:   Fc1cc(F)ccc1N(C(=O)c1ccc(OCC)cc1)CCCCN1C(=O)c2c(cccc2)C1=O
InChI:   InChI=1/C27H24F2N2O4/c1-2-35-20-12-9-18(10-13-20)25(32)30(24-14-11-19(28)17-23(24)29)15-5-6-16-31-26(33)21-7-3-4-8-22(21)27(31)34/h3-4,7-14,17H,2,5-6,15-16H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.495 g/mol  logS: -6.96416  SlogP: 5.0867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0374504  Sterimol/B1: 2.62977  Sterimol/B2: 3.21951  Sterimol/B3: 4.58553
  Sterimol/B4: 8.21625  Sterimol/L: 23.048 
 
 Surface and Volume Properties
  Accessible surface: 772.433  Positive charged surface: 449.803  Negative charged surface: 322.63  Volume: 439.875
  Hydrophobic surface: 636.224  Hydrophilic surface: 136.209
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.