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CHEMBLOCK-ZINC01097838

 MMsINC code: MMs00516325
Type: Neutral
Formula: C26H23N3O
SMILES:   O=C1N(C(c2c1[nH]nc2-c1ccccc1)c1ccc(cc1)C(C)C)c1ccccc1
InChI:   InChI=1/C26H23N3O/c1-17(2)18-13-15-20(16-14-18)25-22-23(19-9-5-3-6-10-19)27-28-24(22)26(30)29(25)21-11-7-4-8-12-21/h3-17,25H,1-2H3,(H,27,28)/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.49 g/mol  logS: -7.62768  SlogP: 6.0454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181926  Sterimol/B1: 2.58207  Sterimol/B2: 2.65703  Sterimol/B3: 5.71319
  Sterimol/B4: 10.0643  Sterimol/L: 15.7915 
 
 Surface and Volume Properties
  Accessible surface: 645.718  Positive charged surface: 376.18  Negative charged surface: 269.538  Volume: 391.375
  Hydrophobic surface: 502.502  Hydrophilic surface: 143.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.