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CHEMBLOCK-ZINC04708449

 MMsINC code: MMs00571495
Type: Neutral
Formula: C27H23N3O
SMILES:   O1C(c2c(NC1c1c(C)c([nH]c1C)C#N)cccc2)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C27H23N3O/c1-18-24(17-28)29-19(2)25(18)26-30-23-16-10-9-15-22(23)27(31-26,20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-16,26,29-30H,1-2H3/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.501 g/mol  logS: -6.05174  SlogP: 6.34302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.39816  Sterimol/B1: 2.72106  Sterimol/B2: 4.94264  Sterimol/B3: 6.40437
  Sterimol/B4: 8.98906  Sterimol/L: 14.819 
 
 Surface and Volume Properties
  Accessible surface: 649.247  Positive charged surface: 356.749  Negative charged surface: 292.498  Volume: 402.75
  Hydrophobic surface: 534.133  Hydrophilic surface: 115.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.