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CHEMDIV-ZINC04970138

 MMsINC code: MMs00975596
Type: Neutral
Formula: C26H23N3O2
SMILES:   O(C)c1ccc(cc1)-c1nn(c2c1cnc1c2cc(OC)cc1)-c1cc(C)c(cc1)C
InChI:   InChI=1/C26H23N3O2/c1-16-5-8-19(13-17(16)2)29-26-22-14-21(31-4)11-12-24(22)27-15-23(26)25(28-29)18-6-9-20(30-3)10-7-18/h5-15H,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.489 g/mol  logS: -7.41779  SlogP: 5.87474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370536  Sterimol/B1: 2.85566  Sterimol/B2: 3.25104  Sterimol/B3: 4.45759
  Sterimol/B4: 10.0741  Sterimol/L: 18.818 
 
 Surface and Volume Properties
  Accessible surface: 695.368  Positive charged surface: 461.738  Negative charged surface: 222.597  Volume: 401.625
  Hydrophobic surface: 639.412  Hydrophilic surface: 55.956
 
 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.