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IBS-ZINC02219100

 MMsINC code: MMs01806587
Type: Neutral
Formula: C24H34N2O2
SMILES:   O1CCC(CC1(C)C)(\C=N/CCC(c1ccccc1)c1occc1)CN(C)C
InChI:   InChI=1/C24H34N2O2/c1-23(2)17-24(13-16-28-23,19-26(3)4)18-25-14-12-21(22-11-8-15-27-22)20-9-6-5-7-10-20/h5-11,15,18,21H,12-14,16-17,19H2,1-4H3/b25-18+/t21-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.10488e+08 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.548 g/mol  logS: -4.0214  SlogP: 5.0094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20028  Sterimol/B1: 2.56792  Sterimol/B2: 5.24553  Sterimol/B3: 5.5246
  Sterimol/B4: 7.85287  Sterimol/L: 16.5564 
 
 Surface and Volume Properties
  Accessible surface: 685.505  Positive charged surface: 497.547  Negative charged surface: 187.958  Volume: 406.125
  Hydrophobic surface: 647.246  Hydrophilic surface: 38.259
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01806588
IBS-ZINC02219100