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AURORAFEINCHEMIE-ZINC04086493

 MMsINC code: MMs00468248
Type: Neutral
Formula: C24H23FN4O2
SMILES:   Fc1ccccc1CCNC(=O)C(NC(=O)c1nc(c2[nH]c3c(c2c1)cccc3)C)C
InChI:   InChI=1/C24H23FN4O2/c1-14-22-18(17-8-4-6-10-20(17)29-22)13-21(27-14)24(31)28-15(2)23(30)26-12-11-16-7-3-5-9-19(16)25/h3-10,13,15,29H,11-12H2,1-2H3,(H,26,30)(H,28,31)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.1689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.472 g/mol  logS: -5.49989  SlogP: 3.64079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0314846  Sterimol/B1: 2.01874  Sterimol/B2: 3.46283  Sterimol/B3: 4.98025
  Sterimol/B4: 7.35486  Sterimol/L: 23.3068 
 
 Surface and Volume Properties
  Accessible surface: 734.613  Positive charged surface: 415.601  Negative charged surface: 307.043  Volume: 398
  Hydrophobic surface: 606.288  Hydrophilic surface: 128.325
 
 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.