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IBS-ZINC02121820

 MMsINC code: MMs01790354
Type: Neutral
Formula: C27H23N3O2
SMILES:   O(C)c1ccccc1-c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCc1ccc(cc1)C
InChI:   InChI=1/C27H23N3O2/c1-17-11-13-18(14-12-17)16-28-27(31)23-15-21-19-7-3-5-9-22(19)29-26(21)25(30-23)20-8-4-6-10-24(20)32-2/h3-15,29H,16H2,1-2H3,(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.5 g/mol  logS: -7.24975  SlogP: 5.89652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0628199  Sterimol/B1: 3.47946  Sterimol/B2: 4.78427  Sterimol/B3: 5.81412
  Sterimol/B4: 6.87646  Sterimol/L: 19.9051 
 
 Surface and Volume Properties
  Accessible surface: 725.796  Positive charged surface: 435.832  Negative charged surface: 274.854  Volume: 413.75
  Hydrophobic surface: 650.281  Hydrophilic surface: 75.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.