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CHEMDIV-ZINC04970305

 MMsINC code: MMs00975711
Type: Neutral
Formula: C27H25N3O2
SMILES:   O(C)c1cc(ccc1OC)-c1nn(c2c1cnc1c2cc(cc1)C)-c1cc(C)c(cc1)C
InChI:   InChI=1/C27H25N3O2/c1-16-6-10-23-21(12-16)27-22(15-28-23)26(19-8-11-24(31-4)25(14-19)32-5)29-30(27)20-9-7-17(2)18(3)13-20/h6-15H,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=175.709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.516 g/mol  logS: -7.89171  SlogP: 6.18316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0445729  Sterimol/B1: 3.0931  Sterimol/B2: 4.03514  Sterimol/B3: 4.28498
  Sterimol/B4: 9.07538  Sterimol/L: 18.1779 
 
 Surface and Volume Properties
  Accessible surface: 721.544  Positive charged surface: 484.021  Negative charged surface: 227.954  Volume: 421.625
  Hydrophobic surface: 666.179  Hydrophilic surface: 55.365
 
 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.