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PUBCHEM-ZINC05161821

 MMsINC code: MMs03217283
Type: Neutral
Formula: C18H18N4S
SMILES:   s1c2cc(N=Nc3ccc(N4CCCCC4)cc3)ccc2nc1
InChI:   InChI=1/C18H18N4S/c1-2-10-22(11-3-1)16-7-4-14(5-8-16)20-21-15-6-9-17-18(12-15)23-13-19-17/h4-9,12-13H,1-3,10-11H2/b21-20+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.436 g/mol  logS: -4.64435  SlogP: 5.702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0140879  Sterimol/B1: 2.47331  Sterimol/B2: 2.62216  Sterimol/B3: 3.47179
  Sterimol/B4: 6.1386  Sterimol/L: 20.0106 
 
 Surface and Volume Properties
  Accessible surface: 580.386  Positive charged surface: 367.307  Negative charged surface: 213.079  Volume: 307.75
  Hydrophobic surface: 512.318  Hydrophilic surface: 68.068
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.