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AURORAFEINCHEMIE-ZINC06780031

 MMsINC code: MMs00481682
Type: Neutral
Formula: C24H21FN2O2
SMILES:   Fc1cc(NC(=O)C(N2Cc3c(cccc3)C2=O)Cc2ccccc2)ccc1C
InChI:   InChI=1/C24H21FN2O2/c1-16-11-12-19(14-21(16)25)26-23(28)22(13-17-7-3-2-4-8-17)27-15-18-9-5-6-10-20(18)24(27)29/h2-12,14,22H,13,15H2,1H3,(H,26,28)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.442 g/mol  logS: -5.82867  SlogP: 4.60629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.066542  Sterimol/B1: 3.74566  Sterimol/B2: 3.80762  Sterimol/B3: 5.3087
  Sterimol/B4: 7.40823  Sterimol/L: 16.3775 
 
 Surface and Volume Properties
  Accessible surface: 661.466  Positive charged surface: 369.474  Negative charged surface: 291.992  Volume: 373.375
  Hydrophobic surface: 610.016  Hydrophilic surface: 51.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.