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ENAMINE-ZINC03448578

 MMsINC code: MMs01448951
Type: Neutral
Formula: C29H27N3O5
SMILES:   O(C)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(OCC(=O)N(CC(=O)Nc1ccc(cc1
)C)C)=O
InChI:   InChI=1/C29H27N3O5/c1-19-8-12-21(13-9-19)30-27(33)17-32(2)28(34)18-37-29(35)24-16-26(20-10-14-22(36-3)15-11-20)31-25-7-5-4-6-23(24)25/h4-16H,17-18H2,1-3H3,(H,30,33)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 497.551 g/mol  logS: -7.33764  SlogP: 4.47272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0744337  Sterimol/B1: 2.44412  Sterimol/B2: 6.8669  Sterimol/B3: 7.00919
  Sterimol/B4: 8.95009  Sterimol/L: 20.1977 
 
 Surface and Volume Properties
  Accessible surface: 852.379  Positive charged surface: 537.367  Negative charged surface: 304.162  Volume: 476.125
  Hydrophobic surface: 722.383  Hydrophilic surface: 129.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.