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ASINEX-ZINC04249164

MMsINC code: MMs00321706

Type: Neutral
Formula: C20H23N5O2
SMILES:   O=C1N(CC=C)C(=O)N(c2nc3n(c12)CCCN3c1cc(C)c(cc1)C)C
InChI:   InChI=1/C20H23N5O2/c1-5-9-25-18(26)16-17(22(4)20(25)27)21-19-23(10-6-11-24(16)19)15-8-7-13(2)14(3)12-15/h5,7-8,12H,1,6,9-11H2,2-4H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=32.8037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.437 g/mol  logS: -4.83602  SlogP: 3.50614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0295956  Sterimol/B1: 3.08237  Sterimol/B2: 3.32091  Sterimol/B3: 3.76353
  Sterimol/B4: 7.59576  Sterimol/L: 17.7473 
 
 Surface and Volume Properties
  Accessible surface: 614.102  Positive charged surface: 419.607  Negative charged surface: 194.495  Volume: 353.875
  Hydrophobic surface: 472.299  Hydrophilic surface: 141.803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: no related molecules available.