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PUBCHEM-ZINC06476474

 MMsINC code: MMs03756143
Type: Neutral
Formula: C20H18FN3O3
SMILES:   Fc1ccc(cc1)CNC(=O)C(NC(=O)c1c2c(ncc1)cccc2)CO
InChI:   InChI=1/C20H18FN3O3/c21-14-7-5-13(6-8-14)11-23-20(27)18(12-25)24-19(26)16-9-10-22-17-4-2-1-3-15(16)17/h1-10,18,25H,11-12H2,(H,23,27)(H,24,26)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.38 g/mol  logS: -4.15246  SlogP: 2.0474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.053027  Sterimol/B1: 2.56368  Sterimol/B2: 3.75732  Sterimol/B3: 4.96084
  Sterimol/B4: 7.33917  Sterimol/L: 19.6732 
 
 Surface and Volume Properties
  Accessible surface: 636.118  Positive charged surface: 373.569  Negative charged surface: 257.013  Volume: 334
  Hydrophobic surface: 502.244  Hydrophilic surface: 133.874
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.