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CHEMBLOCK-ZINC04623927

 MMsINC code: MMs00564108
Type: Neutral
Formula: C27H26N2O2
SMILES:   O(C)c1c2n(C)c(C)c(c2ccc1N\C(=C\C(=O)c1ccccc1)\c1ccccc1)C
InChI:   InChI=1/C27H26N2O2/c1-18-19(2)29(3)26-22(18)15-16-23(27(26)31-4)28-24(20-11-7-5-8-12-20)17-25(30)21-13-9-6-10-14-21/h5-17,28H,1-4H3/b24-17-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.517 g/mol  logS: -6.32801  SlogP: 6.49884  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.15826  Sterimol/B1: 2.31578  Sterimol/B2: 6.46791  Sterimol/B3: 7.27466
  Sterimol/B4: 8.35714  Sterimol/L: 17.5948 
 
 Surface and Volume Properties
  Accessible surface: 705.757  Positive charged surface: 428.872  Negative charged surface: 270.905  Volume: 419.5
  Hydrophobic surface: 667.87  Hydrophilic surface: 37.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules


MMs00564109
CHEMBLOCK-ZINC04623927