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IBS-ZINC02110980

 MMsINC code: MMs01787508
Type: Neutral
Formula: C24H28N2O
SMILES:   O=C(NCCC1C(C1(C)C)c1c2c(n(C)c1C)cccc2)c1ccccc1
InChI:   InChI=1/C24H28N2O/c1-16-21(18-12-8-9-13-20(18)26(16)4)22-19(24(22,2)3)14-15-25-23(27)17-10-6-5-7-11-17/h5-13,19,22H,14-15H2,1-4H3,(H,25,27)/t19-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.501 g/mol  logS: -5.70484  SlogP: 5.40562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147539  Sterimol/B1: 2.22845  Sterimol/B2: 4.88277  Sterimol/B3: 6.66852
  Sterimol/B4: 7.0798  Sterimol/L: 16.6125 
 
 Surface and Volume Properties
  Accessible surface: 651.771  Positive charged surface: 413.873  Negative charged surface: 235.1  Volume: 379.75
  Hydrophobic surface: 606.272  Hydrophilic surface: 45.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.