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CHEMBLOCK-ZINC04625722

 MMsINC code: MMs00565566
Type: Neutral
Formula: C26H28FN3O
SMILES:   Fc1ccccc1N1N=C(CC1c1ccc(cc1)C(C)(C)C)C=1C(=O)NC(=CC=1C)C
InChI:   InChI=1/C26H28FN3O/c1-16-14-17(2)28-25(31)24(16)21-15-23(18-10-12-19(13-11-18)26(3,4)5)30(29-21)22-9-7-6-8-20(22)27/h6-14,23H,15H2,1-5H3,(H,28,31)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=169.158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.528 g/mol  logS: -7.47256  SlogP: 5.8762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111863  Sterimol/B1: 2.84854  Sterimol/B2: 3.28286  Sterimol/B3: 5.4475
  Sterimol/B4: 9.73405  Sterimol/L: 17.8458 
 
 Surface and Volume Properties
  Accessible surface: 702.006  Positive charged surface: 423.004  Negative charged surface: 279.002  Volume: 415.25
  Hydrophobic surface: 578.194  Hydrophilic surface: 123.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.