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CHEMDIV-ZINC06802352

 MMsINC code: MMs01029404
Type: Neutral
Formula: C20H22N4OS
SMILES:   s1c2cc(ccc2nc1N1CCC(CC1)C)C(=O)NCc1cccnc1
InChI:   InChI=1/C20H22N4OS/c1-14-6-9-24(10-7-14)20-23-17-5-4-16(11-18(17)26-20)19(25)22-13-15-3-2-8-21-12-15/h2-5,8,11-12,14H,6-7,9-10,13H2,1H3,(H,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.0729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.489 g/mol  logS: -4.5244  SlogP: 4.124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0222216  Sterimol/B1: 3.3705  Sterimol/B2: 3.566  Sterimol/B3: 3.62263
  Sterimol/B4: 5.16521  Sterimol/L: 21.0424 
 
 Surface and Volume Properties
  Accessible surface: 646.152  Positive charged surface: 442.137  Negative charged surface: 204.015  Volume: 352.375
  Hydrophobic surface: 528.712  Hydrophilic surface: 117.44
 
 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.