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CHEMBLOCK-ZINC01434419

 MMsINC code: MMs00524917
Type: Neutral
Formula: C23H20N2O3
SMILES:   o1c2c(nc1-c1cc(\N=C\c3cc(ccc3O)C)ccc1O)cc(cc2)CC
InChI:   InChI=1/C23H20N2O3/c1-3-15-5-9-22-19(11-15)25-23(28-22)18-12-17(6-8-21(18)27)24-13-16-10-14(2)4-7-20(16)26/h4-13,26-27H,3H2,1-2H3/b24-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.1395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.424 g/mol  logS: -7.36445  SlogP: 5.52739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0212221  Sterimol/B1: 2.82984  Sterimol/B2: 3.94046  Sterimol/B3: 4.22112
  Sterimol/B4: 6.40291  Sterimol/L: 21.7803 
 
 Surface and Volume Properties
  Accessible surface: 672.039  Positive charged surface: 427.267  Negative charged surface: 244.771  Volume: 364.5
  Hydrophobic surface: 524.172  Hydrophilic surface: 147.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules


MMs00524918
CHEMBLOCK-ZINC01434419