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NCID-ZINC01868705

 MMsINC code: MMs02375709
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-/m1/s1

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Potential Energy
Epot(MMFF94)=149.595 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: 0.0603115  Sterimol/B1: 2.02882  Sterimol/B2: 3.21219  Sterimol/B3: 3.72179
  Sterimol/B4: 10.6676  Sterimol/L: 17.4843 
 
 Surface and Volume Properties
  Accessible surface: 667.117  Positive charged surface: 413.971  Negative charged surface: 253.146  Volume: 385.625
  Hydrophobic surface: 579.095  Hydrophilic surface: 88.022
 
 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.