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CHEMDIV-ZINC04862862

 MMsINC code: MMs00958729
Type: Neutral
Formula: C26H26N2O2
SMILES:   O1c2c(C3N(N=C(C3)c3ccc(cc3)C)C1c1ccc(OC(C)C)cc1)cccc2
InChI:   InChI=1/C26H26N2O2/c1-17(2)29-21-14-12-20(13-15-21)26-28-24(22-6-4-5-7-25(22)30-26)16-23(27-28)19-10-8-18(3)9-11-19/h4-15,17,24,26H,16H2,1-3H3/t24-,26+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.506 g/mol  logS: -6.38266  SlogP: 6.21552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0623419  Sterimol/B1: 3.06664  Sterimol/B2: 3.45987  Sterimol/B3: 4.39748
  Sterimol/B4: 9.04498  Sterimol/L: 20.2117 
 
 Surface and Volume Properties
  Accessible surface: 706.069  Positive charged surface: 437.92  Negative charged surface: 268.149  Volume: 405.375
  Hydrophobic surface: 633.901  Hydrophilic surface: 72.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.