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SIAL-ZINC04533047

 MMsINC code: MMs03918541
Type: Neutral
Formula: C22H26N2O3
SMILES:   O1C2C3C4C(CN5C(C6(C3N(CC2)c2cc(OC)c(OC)cc26)CC5)C4)=C1
InChI:   InChI=1/C22H26N2O3/c1-25-17-8-14-15(9-18(17)26-2)24-5-3-16-20-13-7-19-22(14,21(20)24)4-6-23(19)10-12(13)11-27-16/h8-9,11,13,16,19-21H,3-7,10H2,1-2H3/t13-,16+,19-,20-,21-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=229.709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.461 g/mol  logS: -2.72927  SlogP: 2.5406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174392  Sterimol/B1: 2.04485  Sterimol/B2: 3.64902  Sterimol/B3: 4.86463
  Sterimol/B4: 8.98805  Sterimol/L: 13.973 
 
 Surface and Volume Properties
  Accessible surface: 553.632  Positive charged surface: 457.622  Negative charged surface: 96.0097  Volume: 342
  Hydrophobic surface: 494.762  Hydrophilic surface: 58.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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


MMs03918542
SIAL-ZINC04533047