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PUBCHEM-ZINC03183498

 MMsINC code: MMs03005854
Type: Neutral
Formula: C27H23FN6O
SMILES:   Fc1ccc(cc1)-c1nn(cc1\C=N\NC(=O)c1cc2nc(n(c2cc1)CC)C)-c1ccccc
1
InChI:   InChI=1/C27H23FN6O/c1-3-33-18(2)30-24-15-20(11-14-25(24)33)27(35)31-29-16-21-17-34(23-7-5-4-6-8-23)32-26(21)19-9-12-22(28)13-10-19/h4-17H,3H2,1-2H3,(H,31,35)/b29-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.52 g/mol  logS: -7.01543  SlogP: 5.38672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0117681  Sterimol/B1: 2.07252  Sterimol/B2: 3.09304  Sterimol/B3: 4.12069
  Sterimol/B4: 9.50004  Sterimol/L: 22.6956 
 
 Surface and Volume Properties
  Accessible surface: 773.269  Positive charged surface: 439.069  Negative charged surface: 334.2  Volume: 446.5
  Hydrophobic surface: 642.845  Hydrophilic surface: 130.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.