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COMGENEX-ZINC06696055

 MMsINC code: MMs01187780
Type: Neutral
Formula: C23H33N3O3S
SMILES:   s1cccc1C(=O)Nc1cc(CN(C(=O)C(CC)CC)CCOC)c(N(C)C)cc1
InChI:   InChI=1/C23H33N3O3S/c1-6-17(7-2)23(28)26(12-13-29-5)16-18-15-19(10-11-20(18)25(3)4)24-22(27)21-9-8-14-30-21/h8-11,14-15,17H,6-7,12-13,16H2,1-5H3,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.601 g/mol  logS: -4.71307  SlogP: 4.744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157122  Sterimol/B1: 2.43755  Sterimol/B2: 2.61269  Sterimol/B3: 7.18992
  Sterimol/B4: 9.67072  Sterimol/L: 18.0837 
 
 Surface and Volume Properties
  Accessible surface: 730.453  Positive charged surface: 503.747  Negative charged surface: 226.707  Volume: 433.25
  Hydrophobic surface: 629.488  Hydrophilic surface: 100.965
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.