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CHEMDIV-ZINC06948909

 MMsINC code: MMs01067977
Type: Neutral
Formula: C25H27FN2O3
SMILES:   Fc1cc(NC(=O)CCCn2c(cc(C(OCC)=O)c2C)-c2ccccc2)ccc1C
InChI:   InChI=1/C25H27FN2O3/c1-4-31-25(30)21-16-23(19-9-6-5-7-10-19)28(18(21)3)14-8-11-24(29)27-20-13-12-17(2)22(26)15-20/h5-7,9-10,12-13,15-16H,4,8,11,14H2,1-3H3,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.7921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.5 g/mol  logS: -5.67519  SlogP: 5.77304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0763621  Sterimol/B1: 2.45765  Sterimol/B2: 2.83918  Sterimol/B3: 6.25968
  Sterimol/B4: 9.63464  Sterimol/L: 20.8811 
 
 Surface and Volume Properties
  Accessible surface: 751.065  Positive charged surface: 458.212  Negative charged surface: 292.853  Volume: 416.125
  Hydrophobic surface: 644.318  Hydrophilic surface: 106.747
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.