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ASINEX-ZINC04386219

 MMsINC code: MMs00330895
Type: Neutral
Formula: C19H23N5O4
SMILES:   O(CC(O)Cn1c2c(nc1NC=C)N(C)C(=O)N(C)C2=O)c1cc(ccc1)C
InChI:   InChI=1/C19H23N5O4/c1-5-20-18-21-16-15(17(26)23(4)19(27)22(16)3)24(18)10-13(25)11-28-14-8-6-7-12(2)9-14/h5-9,13,25H,1,10-11H2,2-4H3,(H,20,21)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.9086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.424 g/mol  logS: -3.46561  SlogP: 2.09502  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0645618  Sterimol/B1: 2.4194  Sterimol/B2: 5.46001  Sterimol/B3: 5.88116
  Sterimol/B4: 8.26187  Sterimol/L: 18.3444 
 
 Surface and Volume Properties
  Accessible surface: 674.286  Positive charged surface: 451.746  Negative charged surface: 222.54  Volume: 363.875
  Hydrophobic surface: 505.238  Hydrophilic surface: 169.048
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.