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COMGENEX-ZINC05096413

 MMsINC code: MMs01174409
Type: Neutral
Formula: C23H27N5OS
SMILES:   s1nc(nc1N1CC(N(CC1)C(=O)Nc1ccc(cc1)C)C)Cc1ccc(cc1)C
InChI:   InChI=1/C23H27N5OS/c1-16-4-8-19(9-5-16)14-21-25-23(30-26-21)27-12-13-28(18(3)15-27)22(29)24-20-10-6-17(2)7-11-20/h4-11,18H,12-15H2,1-3H3,(H,24,29)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.983 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: 0.044184  Sterimol/B1: 2.08261  Sterimol/B2: 3.23619  Sterimol/B3: 4.56832
  Sterimol/B4: 9.5734  Sterimol/L: 19.2614 
 
 Surface and Volume Properties
  Accessible surface: 740.213  Positive charged surface: 508.413  Negative charged surface: 231.8  Volume: 409.625
  Hydrophobic surface: 653.359  Hydrophilic surface: 86.854
 
 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.