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AURORAFEINCHEMIE-ZINC05437359

 MMsINC code: MMs00475363
Type: Neutral
Formula: C21H18FN3O3
SMILES:   Fc1ccc(cc1)CN1C(=O)C2C(C(NC23c2c(NC3=O)cccc2)C)C1=O
InChI:   InChI=1/C21H18FN3O3/c1-11-16-17(21(24-11)14-4-2-3-5-15(14)23-20(21)28)19(27)25(18(16)26)10-12-6-8-13(22)9-7-12/h2-9,11,16-17,24H,10H2,1H3,(H,23,28)/t11-,16+,17-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.391 g/mol  logS: -4.13093  SlogP: 2.3441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137664  Sterimol/B1: 2.36446  Sterimol/B2: 3.67081  Sterimol/B3: 4.4322
  Sterimol/B4: 8.26034  Sterimol/L: 15.3561 
 
 Surface and Volume Properties
  Accessible surface: 564.036  Positive charged surface: 323.396  Negative charged surface: 240.64  Volume: 333.125
  Hydrophobic surface: 438.919  Hydrophilic surface: 125.117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.