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ASINEX-ZINC04861818

 MMsINC code: MMs00388492
Type: Neutral
Formula: C19H26N4OS
SMILES:   S=C(NCC1OCCC1)N1CC(CCC1)c1[nH]c2c(n1)cc(cc2)C
InChI:   InChI=1/C19H26N4OS/c1-13-6-7-16-17(10-13)22-18(21-16)14-4-2-8-23(12-14)19(25)20-11-15-5-3-9-24-15/h6-7,10,14-15H,2-5,8-9,11-12H2,1H3,(H,20,25)(H,21,22)/t14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.9143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.51 g/mol  logS: -4.62869  SlogP: 3.10422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407935  Sterimol/B1: 2.82815  Sterimol/B2: 3.55643  Sterimol/B3: 5.04086
  Sterimol/B4: 5.99533  Sterimol/L: 20.7583 
 
 Surface and Volume Properties
  Accessible surface: 655.853  Positive charged surface: 452.435  Negative charged surface: 203.418  Volume: 351.5
  Hydrophobic surface: 542.749  Hydrophilic surface: 113.104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.