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COMGENEX-ZINC06709169

 MMsINC code: MMs01190416
Type: Neutral
Formula: C21H27N3O3S
SMILES:   s1cccc1C(=O)Nc1cc(CN(C(=O)C2CC2)CCOC)c(N(C)C)cc1
InChI:   InChI=1/C21H27N3O3S/c1-23(2)18-9-8-17(22-20(25)19-5-4-12-28-19)13-16(18)14-24(10-11-27-3)21(26)15-6-7-15/h4-5,8-9,12-13,15H,6-7,10-11,14H2,1-3H3,(H,22,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.531 g/mol  logS: -3.58059  SlogP: 3.7178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0509198  Sterimol/B1: 2.19595  Sterimol/B2: 2.50128  Sterimol/B3: 4.40643
  Sterimol/B4: 10.2127  Sterimol/L: 18.159 
 
 Surface and Volume Properties
  Accessible surface: 661.488  Positive charged surface: 449.614  Negative charged surface: 211.874  Volume: 391.5
  Hydrophobic surface: 562.784  Hydrophilic surface: 98.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.