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PUBCHEM-ZINC06075179

 MMsINC code: MMs03527916
Type: Neutral
Formula: C26H25ClFN7O2
SMILES:   Clc1ccc(cc1)-c1nn(nn1)CC(=O)N(C(C(=O)NC(C)(C)C)c1ccncc1)c1cc
(F)ccc1
InChI:   InChI=1/C26H25ClFN7O2/c1-26(2,3)30-25(37)23(17-11-13-29-14-12-17)35(21-6-4-5-20(28)15-21)22(36)16-34-32-24(31-33-34)18-7-9-19(27)10-8-18/h4-15,23H,16H2,1-3H3,(H,30,37)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 521.984 g/mol  logS: -6.4988  SlogP: 4.5787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110727  Sterimol/B1: 3.26406  Sterimol/B2: 4.05204  Sterimol/B3: 5.07651
  Sterimol/B4: 10.5536  Sterimol/L: 19.4938 
 
 Surface and Volume Properties
  Accessible surface: 784.34  Positive charged surface: 437.037  Negative charged surface: 347.303  Volume: 471.375
  Hydrophobic surface: 627.294  Hydrophilic surface: 157.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.