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ASINEX-ZINC00479462

MMsINC code: MMs00136835

Type: Neutral
Formula: C19H21N3O3
SMILES:   O(C(C)C)c1ccc(N2CC(CC2=O)C(=O)Nc2ncccc2)cc1
InChI:   InChI=1/C19H21N3O3/c1-13(2)25-16-8-6-15(7-9-16)22-12-14(11-18(22)23)19(24)21-17-5-3-4-10-20-17/h3-10,13-14H,11-12H2,1-2H3,(H,20,21,24)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=77.7337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.395 g/mol  logS: -3.02257  SlogP: 2.8604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542474  Sterimol/B1: 3.14628  Sterimol/B2: 3.50209  Sterimol/B3: 4.0547
  Sterimol/B4: 7.58262  Sterimol/L: 18.5002 
 
 Surface and Volume Properties
  Accessible surface: 611.63  Positive charged surface: 403.589  Negative charged surface: 208.04  Volume: 326.625
  Hydrophobic surface: 481.149  Hydrophilic surface: 130.481
 
 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.