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CHEMDIV-ZINC02690093

 MMsINC code: MMs00884346
Type: Neutral
Formula: C27H23N3O2
SMILES:   O1CCOc2c1cc1C3=NN=C(C3=CN(c1c2)Cc1ccccc1)c1cc(C)c(cc1)C
InChI:   InChI=1/C27H23N3O2/c1-17-8-9-20(12-18(17)2)26-22-16-30(15-19-6-4-3-5-7-19)23-14-25-24(31-10-11-32-25)13-21(23)27(22)29-28-26/h3-9,12-14,16H,10-11,15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=189.152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.5 g/mol  logS: -7.56309  SlogP: 5.45214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0395925  Sterimol/B1: 3.27565  Sterimol/B2: 4.10906  Sterimol/B3: 5.73098
  Sterimol/B4: 6.22091  Sterimol/L: 18.5119 
 
 Surface and Volume Properties
  Accessible surface: 687.995  Positive charged surface: 421.712  Negative charged surface: 266.284  Volume: 409.25
  Hydrophobic surface: 603.47  Hydrophilic surface: 84.525
 
 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.