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IBS-ZINC01299469

 MMsINC code: MMs01766458
Type: Neutral
Formula: C24H26N2O2
SMILES:   O=C1Nc2c(C=C1CN(C(=O)C1CCCCC1)c1ccccc1C)cccc2
InChI:   InChI=1/C24H26N2O2/c1-17-9-5-8-14-22(17)26(24(28)18-10-3-2-4-11-18)16-20-15-19-12-6-7-13-21(19)25-23(20)27/h5-9,12-15,18H,2-4,10-11,16H2,1H3,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.4478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.484 g/mol  logS: -6.13021  SlogP: 4.94402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164956  Sterimol/B1: 2.26747  Sterimol/B2: 3.07507  Sterimol/B3: 6.62906
  Sterimol/B4: 7.99875  Sterimol/L: 15.5822 
 
 Surface and Volume Properties
  Accessible surface: 620.484  Positive charged surface: 405.691  Negative charged surface: 214.794  Volume: 377.875
  Hydrophobic surface: 554.624  Hydrophilic surface: 65.86
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.