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CHEMDIV-ZINC02688294

 MMsINC code: MMs00884134
Type: Neutral
Formula: C26H21N3O2
SMILES:   O1CCOc2c1cc1C3=NN=C(C3=CN(c1c2)Cc1cc(ccc1)C)c1ccccc1
InChI:   InChI=1/C26H21N3O2/c1-17-6-5-7-18(12-17)15-29-16-21-25(19-8-3-2-4-9-19)27-28-26(21)20-13-23-24(14-22(20)29)31-11-10-30-23/h2-9,12-14,16H,10-11,15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=179.008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.473 g/mol  logS: -7.08917  SlogP: 5.14372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0590799  Sterimol/B1: 2.30168  Sterimol/B2: 2.49553  Sterimol/B3: 4.73885
  Sterimol/B4: 10.2228  Sterimol/L: 17.5359 
 
 Surface and Volume Properties
  Accessible surface: 674.216  Positive charged surface: 409.178  Negative charged surface: 265.038  Volume: 393.125
  Hydrophobic surface: 588.109  Hydrophilic surface: 86.107
 
 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.