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PUBCHEM-ZINC02411621

 MMsINC code: MMs02887327
Type: Neutral
Formula: C28H29N3O2
SMILES:   O(CCC(C)C)c1ccc(cc1OC)Cn1c2c(c3nc4c(nc13)cccc4)cccc2C
InChI:   InChI=1/C28H29N3O2/c1-18(2)14-15-33-24-13-12-20(16-25(24)32-4)17-31-27-19(3)8-7-9-21(27)26-28(31)30-23-11-6-5-10-22(23)29-26/h5-13,16,18H,14-15,17H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=174.557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.559 g/mol  logS: -7.98164  SlogP: 6.79432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0892092  Sterimol/B1: 3.5776  Sterimol/B2: 3.60353  Sterimol/B3: 5.03206
  Sterimol/B4: 11.7338  Sterimol/L: 17.299 
 
 Surface and Volume Properties
  Accessible surface: 741.953  Positive charged surface: 487.464  Negative charged surface: 249.074  Volume: 441.125
  Hydrophobic surface: 646.733  Hydrophilic surface: 95.22
 
 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.