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IBS-ZINC00898522

 MMsINC code: MMs01758301
Type: Tautomer
Formula: C23H24N2O2
SMILES:   O=C1Nc2c(cccc2)C(=C1)CN(C(=O)c1ccccc1)C1CCCCC1
InChI:   InChI=1/C23H24N2O2/c26-22-15-18(20-13-7-8-14-21(20)24-22)16-25(19-11-5-2-6-12-19)23(27)17-9-3-1-4-10-17/h1,3-4,7-10,13-15,19H,2,5-6,11-12,16H2,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=348.469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.457 g/mol  logS: -5.5304  SlogP: 4.4972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.225606  Sterimol/B1: 2.31018  Sterimol/B2: 3.2692  Sterimol/B3: 5.96331
  Sterimol/B4: 8.73073  Sterimol/L: 13.4791 
 
 Surface and Volume Properties
  Accessible surface: 568.331  Positive charged surface: 339.414  Negative charged surface: 228.917  Volume: 349.75
  Hydrophobic surface: 466.46  Hydrophilic surface: 101.871
 
 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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Parent related molecule:


MMs01758300
IBS-ZINC00898522