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CHEMDIV-ZINC07006095

 MMsINC code: MMs01071244
Type: Neutral
Formula: C17H24N6OS
SMILES:   s1c(nnc1-n1cccc1C(=O)N1CCCC1)N1CCN(CC1)CC
InChI:   InChI=1/C17H24N6OS/c1-2-20-10-12-22(13-11-20)16-18-19-17(25-16)23-9-5-6-14(23)15(24)21-7-3-4-8-21/h5-6,9H,2-4,7-8,10-13H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.486 g/mol  logS: -3.13271  SlogP: 1.7067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0318428  Sterimol/B1: 2.26237  Sterimol/B2: 4.21818  Sterimol/B3: 4.81234
  Sterimol/B4: 6.36812  Sterimol/L: 19.3872 
 
 Surface and Volume Properties
  Accessible surface: 617.646  Positive charged surface: 444.644  Negative charged surface: 173.002  Volume: 339.625
  Hydrophobic surface: 491.228  Hydrophilic surface: 126.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs01071245
CHEMDIV-ZINC07006095