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PUBCHEM-ZINC06869250

 MMsINC code: MMs03883431
Type: Neutral
Formula: C21H26N4OS
SMILES:   s1c(ccc1C(=O)N1CCN(CC1)CC)-c1nc2c(n1CCC)cccc2
InChI:   InChI=1/C21H26N4OS/c1-3-11-25-17-8-6-5-7-16(17)22-20(25)18-9-10-19(27-18)21(26)24-14-12-23(4-2)13-15-24/h5-10H,3-4,11-15H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.7986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.532 g/mol  logS: -5.10278  SlogP: 4.2189  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147823  Sterimol/B1: 2.03202  Sterimol/B2: 4.15344  Sterimol/B3: 6.27456
  Sterimol/B4: 8.39765  Sterimol/L: 17.707 
 
 Surface and Volume Properties
  Accessible surface: 665.513  Positive charged surface: 455.642  Negative charged surface: 209.87  Volume: 375
  Hydrophobic surface: 562.526  Hydrophilic surface: 102.987
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03883432
PUBCHEM-ZINC06869250