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PUBCHEM-ZINC04586964

 MMsINC code: MMs03137946
Type: Neutral
Formula: C25H24FN3O
SMILES:   Fc1cc(ccc1)C(CC(=O)NC(C)c1ccccc1)c1n2c(nc1)C=CC=C2C
InChI:   InChI=1/C25H24FN3O/c1-17-8-6-13-24-27-16-23(29(17)24)22(20-11-7-12-21(26)14-20)15-25(30)28-18(2)19-9-4-3-5-10-19/h3-14,16,18,22H,15H2,1-2H3,(H,28,30)/t18-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.5651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.485 g/mol  logS: -5.19687  SlogP: 5.4047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131094  Sterimol/B1: 2.43017  Sterimol/B2: 3.80729  Sterimol/B3: 6.46945
  Sterimol/B4: 7.32518  Sterimol/L: 17.9328 
 
 Surface and Volume Properties
  Accessible surface: 667.245  Positive charged surface: 373.061  Negative charged surface: 294.184  Volume: 392.5
  Hydrophobic surface: 602.828  Hydrophilic surface: 64.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.