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ASINEX-ZINC02022002

MMsINC code: MMs00260538

Type: Neutral
Formula: C20H21N3O
SMILES:   OC(Cn1nc(cc1C)C)Cn1c2c(c3c1cccc3)cccc2
InChI:   InChI=1/C20H21N3O/c1-14-11-15(2)23(21-14)13-16(24)12-22-19-9-5-3-7-17(19)18-8-4-6-10-20(18)22/h3-11,16,24H,12-13H2,1-2H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=68.03 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.408 g/mol  logS: -3.9641  SlogP: 4.20174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0935331  Sterimol/B1: 2.42319  Sterimol/B2: 4.22921  Sterimol/B3: 5.11251
  Sterimol/B4: 7.67154  Sterimol/L: 14.9675 
 
 Surface and Volume Properties
  Accessible surface: 582.26  Positive charged surface: 341.006  Negative charged surface: 230.372  Volume: 324
  Hydrophobic surface: 539.705  Hydrophilic surface: 42.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.