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IBS-ZINC01825954

 MMsINC code: MMs01777633
Type: Neutral
Formula: C27H23N3O2
SMILES:   O(Cc1ccccc1)c1ccccc1\C=N\NC(=O)c1cc(nc2c1cccc2)C1CC1
InChI:   InChI=1/C27H23N3O2/c31-27(23-16-25(20-14-15-20)29-24-12-6-5-11-22(23)24)30-28-17-21-10-4-7-13-26(21)32-18-19-8-2-1-3-9-19/h1-13,16-17,20H,14-15,18H2,(H,30,31)/b28-17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.5 g/mol  logS: -6.55986  SlogP: 5.7215  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0380671  Sterimol/B1: 2.36411  Sterimol/B2: 3.6131  Sterimol/B3: 3.67087
  Sterimol/B4: 10.744  Sterimol/L: 16.6445 
 
 Surface and Volume Properties
  Accessible surface: 710.248  Positive charged surface: 429.151  Negative charged surface: 275.132  Volume: 417.875
  Hydrophobic surface: 593.677  Hydrophilic surface: 116.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.