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COMGENEX-ZINC04910499

 MMsINC code: MMs01167290
Type: Neutral
Formula: C23H26N4OS
SMILES:   s1nc(nc1N1CC(N(CC1)C(=O)c1ccccc1C)C)Cc1ccc(cc1)C
InChI:   InChI=1/C23H26N4OS/c1-16-8-10-19(11-9-16)14-21-24-23(29-25-21)26-12-13-27(18(3)15-26)22(28)20-7-5-4-6-17(20)2/h4-11,18H,12-15H2,1-3H3/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=181.162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.554 g/mol  logS: -6.14362  SlogP: 4.09661  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0759024  Sterimol/B1: 2.4471  Sterimol/B2: 4.68857  Sterimol/B3: 5.89663
  Sterimol/B4: 6.32689  Sterimol/L: 19.4187 
 
 Surface and Volume Properties
  Accessible surface: 694.893  Positive charged surface: 475.586  Negative charged surface: 219.307  Volume: 397.5
  Hydrophobic surface: 620.381  Hydrophilic surface: 74.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.