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CHEMDIV-ZINC04970261

 MMsINC code: MMs00975685
Type: Neutral
Formula: C26H23N3O2
SMILES:   O(C)c1ccc(-n2nc(c3c2c2cc(OC)ccc2nc3)-c2ccc(cc2)CC)cc1
InChI:   InChI=1/C26H23N3O2/c1-4-17-5-7-18(8-6-17)25-23-16-27-24-14-13-21(31-3)15-22(24)26(23)29(28-25)19-9-11-20(30-2)12-10-19/h5-16H,4H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.47 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.489 g/mol  logS: -7.45909  SlogP: 5.82027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0296164  Sterimol/B1: 2.75131  Sterimol/B2: 3.80599  Sterimol/B3: 6.30177
  Sterimol/B4: 7.3983  Sterimol/L: 19.1587 
 
 Surface and Volume Properties
  Accessible surface: 692.54  Positive charged surface: 467.638  Negative charged surface: 216.074  Volume: 405.375
  Hydrophobic surface: 615.531  Hydrophilic surface: 77.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.