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NCID-ZINC02024352

 MMsINC code: MMs02377958
Type: Neutral
Formula: C24H28N2O2
SMILES:   O1c2n(nc(c2C(CC1OCC(C)C)(C)C)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C24H28N2O2/c1-17(2)16-27-20-15-24(3,4)21-22(18-11-7-5-8-12-18)25-26(23(21)28-20)19-13-9-6-10-14-19/h5-14,17,20H,15-16H2,1-4H3/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=122.386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.5 g/mol  logS: -6.46581  SlogP: 5.5981  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0795973  Sterimol/B1: 2.16758  Sterimol/B2: 3.59297  Sterimol/B3: 4.87537
  Sterimol/B4: 9.0073  Sterimol/L: 17.4292 
 
 Surface and Volume Properties
  Accessible surface: 662.851  Positive charged surface: 407.404  Negative charged surface: 255.448  Volume: 389.375
  Hydrophobic surface: 572.68  Hydrophilic surface: 90.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.