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COMGENEX-ZINC04346404

 MMsINC code: MMs01131663
Type: Neutral
Formula: C23H25N3O2S
SMILES:   s1c2n(CC(C)=C)c(cc2cc1)C(=O)N1CC(N(CC1)C(=O)c1ccccc1)C
InChI:   InChI=1/C23H25N3O2S/c1-16(2)14-26-20(13-19-9-12-29-23(19)26)22(28)24-10-11-25(17(3)15-24)21(27)18-7-5-4-6-8-18/h4-9,12-13,17H,1,10-11,14-15H2,2-3H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=164.758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.538 g/mol  logS: -5.00381  SlogP: 4.532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0667077  Sterimol/B1: 2.23124  Sterimol/B2: 2.3807  Sterimol/B3: 5.1875
  Sterimol/B4: 9.41382  Sterimol/L: 17.3024 
 
 Surface and Volume Properties
  Accessible surface: 660.79  Positive charged surface: 380.064  Negative charged surface: 274.671  Volume: 392.25
  Hydrophobic surface: 557.014  Hydrophilic surface: 103.776
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.