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ASINEX-ZINC00790294

 MMsINC code: MMs00164657
Type: Neutral
Formula: C23H23FN2O3
SMILES:   Fc1ccc(cc1)C(=O)N(CC1=Cc2c(NC1=O)cc(cc2)C)CC1OCCC1
InChI:   InChI=1/C23H23FN2O3/c1-15-4-5-17-12-18(22(27)25-21(17)11-15)13-26(14-20-3-2-10-29-20)23(28)16-6-8-19(24)9-7-16/h4-9,11-12,20H,2-3,10,13-14H2,1H3,(H,25,27)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.446 g/mol  logS: -5.52318  SlogP: 3.79102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.095804  Sterimol/B1: 3.47813  Sterimol/B2: 5.11717  Sterimol/B3: 5.16765
  Sterimol/B4: 5.24682  Sterimol/L: 17.0455 
 
 Surface and Volume Properties
  Accessible surface: 636.749  Positive charged surface: 406.187  Negative charged surface: 230.562  Volume: 372.125
  Hydrophobic surface: 553.283  Hydrophilic surface: 83.466
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.