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IBS-ZINC01746903

MMsINC code: MMs01772395

Type: Neutral
Formula: C21H28N2O
SMILES:   O=C(Nc1c2nccc(c2ccc1)C)CCCCCCCCC=C
InChI:   InChI=1/C21H28N2O/c1-3-4-5-6-7-8-9-10-14-20(24)23-19-13-11-12-18-17(2)15-16-22-21(18)19/h3,11-13,15-16H,1,4-10,14H2,2H3,(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=73.3897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.468 g/mol  logS: -6.62772  SlogP: 5.78852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0105381  Sterimol/B1: 2.73324  Sterimol/B2: 3.30852  Sterimol/B3: 4.46897
  Sterimol/B4: 5.39867  Sterimol/L: 24.1739 
 
 Surface and Volume Properties
  Accessible surface: 686.618  Positive charged surface: 478.179  Negative charged surface: 202.182  Volume: 352.625
  Hydrophobic surface: 578.778  Hydrophilic surface: 107.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1

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Ions/Tautomers related molecules: no related molecules available.