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CHEMDIV-ZINC03002993

 MMsINC code: MMs00900670
Type: Neutral
Formula: C25H24F2N2O2
SMILES:   Fc1ccccc1NC(=O)C1C(C2=C(N=C1C)CC(CC2=O)(C)C)c1ccc(F)cc1
InChI:   InChI=1/C25H24F2N2O2/c1-14-21(24(31)29-18-7-5-4-6-17(18)27)22(15-8-10-16(26)11-9-15)23-19(28-14)12-25(2,3)13-20(23)30/h4-11,21-22H,12-13H2,1-3H3,(H,29,31)/t21-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.475 g/mol  logS: -6.27686  SlogP: 5.421  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.231807  Sterimol/B1: 2.30454  Sterimol/B2: 2.53495  Sterimol/B3: 6.89415
  Sterimol/B4: 9.11053  Sterimol/L: 16.3938 
 
 Surface and Volume Properties
  Accessible surface: 653.086  Positive charged surface: 372.777  Negative charged surface: 280.309  Volume: 391.375
  Hydrophobic surface: 575.474  Hydrophilic surface: 77.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00900671
CHEMDIV-ZINC03002993