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ASINEX-ZINC01341789

 MMsINC code: MMs00240129
Type: Neutral
Formula: C19H24N4S
SMILES:   s1cccc1-c1nn2c(N=C(C)C(CC)=C2N2CCC(CC2)C)c1
InChI:   InChI=1/C19H24N4S/c1-4-15-14(3)20-18-12-16(17-6-5-11-24-17)21-23(18)19(15)22-9-7-13(2)8-10-22/h5-6,11-13H,4,7-10H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.0771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.495 g/mol  logS: -4.98252  SlogP: 5.0281  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0951144  Sterimol/B1: 2.25489  Sterimol/B2: 4.78012  Sterimol/B3: 5.2511
  Sterimol/B4: 7.25117  Sterimol/L: 15.2591 
 
 Surface and Volume Properties
  Accessible surface: 585.782  Positive charged surface: 356.416  Negative charged surface: 229.366  Volume: 339.625
  Hydrophobic surface: 506.479  Hydrophilic surface: 79.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.