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ASINEX-ZINC00779515

 MMsINC code: MMs00159364
Type: Neutral
Formula: C19H25N5OS
SMILES:   s1c2c(nc(nc2NCCN(C)C)C)c2cc3c(nc12)CC(OC3)(C)C
InChI:   InChI=1/C19H25N5OS/c1-11-21-15-13-8-12-10-25-19(2,3)9-14(12)23-18(13)26-16(15)17(22-11)20-6-7-24(4)5/h8H,6-7,9-10H2,1-5H3,(H,20,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.0978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.509 g/mol  logS: -4.21532  SlogP: 3.63909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0249689  Sterimol/B1: 2.07869  Sterimol/B2: 2.7557  Sterimol/B3: 3.71071
  Sterimol/B4: 8.43135  Sterimol/L: 20.2675 
 
 Surface and Volume Properties
  Accessible surface: 662.694  Positive charged surface: 496.783  Negative charged surface: 160.761  Volume: 357.125
  Hydrophobic surface: 528.077  Hydrophilic surface: 134.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs00159365
ASINEX-ZINC00779515