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CHEMDIV-ZINC06737809

 MMsINC code: MMs01006058
Type: Neutral
Formula: C23H24N4OS
SMILES:   s1cccc1Cn1c2ncccc2nc1CCC(=O)NCC(C)c1ccccc1
InChI:   InChI=1/C23H24N4OS/c1-17(18-7-3-2-4-8-18)15-25-22(28)12-11-21-26-20-10-5-13-24-23(20)27(21)16-19-9-6-14-29-19/h2-10,13-14,17H,11-12,15-16H2,1H3,(H,25,28)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.9316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.538 g/mol  logS: -5.20456  SlogP: 4.65997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0436163  Sterimol/B1: 2.03049  Sterimol/B2: 4.59816  Sterimol/B3: 5.50716
  Sterimol/B4: 6.96527  Sterimol/L: 19.9668 
 
 Surface and Volume Properties
  Accessible surface: 718.436  Positive charged surface: 438.024  Negative charged surface: 280.412  Volume: 397.75
  Hydrophobic surface: 619.686  Hydrophilic surface: 98.75
 
 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.