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NCID-ZINC01723405

 MMsINC code: MMs02347691
Type: Neutral
Formula: C37H43N3OS
SMILES:   s1cc(nc1COc1cc(ccc1C(C)C)C)-c1ccc(\N=C\c2ccc(N3CCC4(CCCCC4)C
C3)cc2)cc1
InChI:   InChI=1/C37H43N3OS/c1-27(2)33-16-7-28(3)23-35(33)41-25-36-39-34(26-42-36)30-10-12-31(13-11-30)38-24-29-8-14-32(15-9-29)40-21-19-37(20-22-40)17-5-4-6-18-37/h7-16,23-24,26-27H,4-6,17-22,25H2,1-3H3/b38-24+

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Potential Energy
Epot(MMFF94)=200.115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 577.837 g/mol  logS: -11.045  SlogP: 10.3886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0332061  Sterimol/B1: 2.16179  Sterimol/B2: 4.3986  Sterimol/B3: 6.94549
  Sterimol/B4: 8.90291  Sterimol/L: 27.9658 
 
 Surface and Volume Properties
  Accessible surface: 999.984  Positive charged surface: 646.791  Negative charged surface: 353.193  Volume: 592.625
  Hydrophobic surface: 921.87  Hydrophilic surface: 78.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.