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COMGENEX-ZINC05100238

 MMsINC code: MMs01175580
Type: Neutral
Formula: C23H27N5OS
SMILES:   s1nc(nc1N1CC(N(CC1)C(=O)Nc1cc(ccc1)C)C)Cc1ccc(cc1)C
InChI:   InChI=1/C23H27N5OS/c1-16-7-9-19(10-8-16)14-21-25-23(30-26-21)27-11-12-28(18(3)15-27)22(29)24-20-6-4-5-17(2)13-20/h4-10,13,18H,11-12,14-15H2,1-3H3,(H,24,29)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.569 g/mol  logS: -6.0408  SlogP: 4.48831  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0461291  Sterimol/B1: 2.18527  Sterimol/B2: 3.16105  Sterimol/B3: 4.55745
  Sterimol/B4: 9.6663  Sterimol/L: 18.2612 
 
 Surface and Volume Properties
  Accessible surface: 737.326  Positive charged surface: 507.983  Negative charged surface: 229.343  Volume: 408.625
  Hydrophobic surface: 652.047  Hydrophilic surface: 85.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.