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ASINEX-ZINC00625990

MMsINC code: MMs00142530

Type: Neutral
Formula: C20H19N5O3
SMILES:   OC1CN(c2n(c3c(n2)N(C)C(=O)N(C)C3=O)C1)c1cc2c(cc1)cccc2
InChI:   InChI=1/C20H19N5O3/c1-22-17-16(18(27)23(2)20(22)28)25-11-15(26)10-24(19(25)21-17)14-8-7-12-5-3-4-6-13(12)9-14/h3-9,15,26H,10-11H2,1-2H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=49.8926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.404 g/mol  logS: -4.86552  SlogP: 2.4571  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.022431  Sterimol/B1: 2.21349  Sterimol/B2: 2.51407  Sterimol/B3: 3.45668
  Sterimol/B4: 9.99868  Sterimol/L: 16.4049 
 
 Surface and Volume Properties
  Accessible surface: 591.354  Positive charged surface: 398.133  Negative charged surface: 181.829  Volume: 341.375
  Hydrophobic surface: 447.358  Hydrophilic surface: 143.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.