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AURORAFEINCHEMIE-ZINC04089053

 MMsINC code: MMs00468354
Type: Neutral
Formula: C23H21FN4O2
SMILES:   Fc1ccc(cc1)CNC(=O)C(NC(=O)c1nc(c2[nH]c3c(c2c1)cccc3)C)C
InChI:   InChI=1/C23H21FN4O2/c1-13-21-18(17-5-3-4-6-19(17)28-21)11-20(26-13)23(30)27-14(2)22(29)25-12-15-7-9-16(24)10-8-15/h3-11,14,28H,12H2,1-2H3,(H,25,29)(H,27,30)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.4324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.445 g/mol  logS: -5.43842  SlogP: 3.86472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289248  Sterimol/B1: 1.969  Sterimol/B2: 3.94249  Sterimol/B3: 3.95404
  Sterimol/B4: 8.06237  Sterimol/L: 22.7605 
 
 Surface and Volume Properties
  Accessible surface: 706.949  Positive charged surface: 391.107  Negative charged surface: 303.873  Volume: 380.5
  Hydrophobic surface: 574.567  Hydrophilic surface: 132.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.