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COMGENEX-ZINC06688591

 MMsINC code: MMs01183583
Type: Neutral
Formula: C23H27N3OS
SMILES:   s1c(C(=O)N(CC2CCC=CC2)CCc2c3c([nH]c2)cccc3)c(nc1C)C
InChI:   InChI=1/C23H27N3OS/c1-16-22(28-17(2)25-16)23(27)26(15-18-8-4-3-5-9-18)13-12-19-14-24-21-11-7-6-10-20(19)21/h3-4,6-7,10-11,14,18,24H,5,8-9,12-13,15H2,1-2H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.555 g/mol  logS: -3.88257  SlogP: 5.28241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0847082  Sterimol/B1: 2.46601  Sterimol/B2: 3.15144  Sterimol/B3: 4.51677
  Sterimol/B4: 9.85924  Sterimol/L: 17.0017 
 
 Surface and Volume Properties
  Accessible surface: 666.75  Positive charged surface: 430.711  Negative charged surface: 231.112  Volume: 391.25
  Hydrophobic surface: 562.628  Hydrophilic surface: 104.122
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.