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IBS-ZINC02123619

 MMsINC code: MMs01790782
Type: Neutral
Formula: C29H27N3O5
SMILES:   O(C)c1c(OC)cc(cc1OC)-c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCC(O)c1cc
ccc1
InChI:   InChI=1/C29H27N3O5/c1-35-24-13-18(14-25(36-2)28(24)37-3)26-27-20(19-11-7-8-12-21(19)31-27)15-22(32-26)29(34)30-16-23(33)17-9-5-4-6-10-17/h4-15,23,31,33H,16H2,1-3H3,(H,30,34)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 497.551 g/mol  logS: -6.67405  SlogP: 4.9678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0606114  Sterimol/B1: 2.2311  Sterimol/B2: 4.45659  Sterimol/B3: 6.16092
  Sterimol/B4: 11.9265  Sterimol/L: 19.656 
 
 Surface and Volume Properties
  Accessible surface: 816.062  Positive charged surface: 534.563  Negative charged surface: 265.722  Volume: 471.25
  Hydrophobic surface: 697.385  Hydrophilic surface: 118.677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.