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CHEMDIV-ZINC04912894

 MMsINC code: MMs00965498
Type: Neutral
Formula: C24H30N4OS
SMILES:   s1c2cc(ccc2nc1N1CCC(CC1)C)C(=O)NCCN(CC)c1ccccc1
InChI:   InChI=1/C24H30N4OS/c1-3-27(20-7-5-4-6-8-20)16-13-25-23(29)19-9-10-21-22(17-19)30-24(26-21)28-14-11-18(2)12-15-28/h4-10,17-18H,3,11-16H2,1-2H3,(H,25,29)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.597 g/mol  logS: -6.0636  SlogP: 4.7889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0270311  Sterimol/B1: 2.30625  Sterimol/B2: 3.10149  Sterimol/B3: 4.51585
  Sterimol/B4: 7.97406  Sterimol/L: 23.5446 
 
 Surface and Volume Properties
  Accessible surface: 750.15  Positive charged surface: 494.967  Negative charged surface: 255.183  Volume: 422.25
  Hydrophobic surface: 618.186  Hydrophilic surface: 131.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.