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ASINEX-ZINC04412547

 MMsINC code: MMs00333856
Type: Neutral
Formula: C19H21N3O3
SMILES:   OC=1C=2CCCCC=2N(C(=O)C=1C(=O)Nc1ncc(cc1)C)C1CC1
InChI:   InChI=1/C19H21N3O3/c1-11-6-9-15(20-10-11)21-18(24)16-17(23)13-4-2-3-5-14(13)22(19(16)25)12-7-8-12/h6,9-10,12,23H,2-5,7-8H2,1H3,(H,20,21,24)

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Potential Energy
Epot(MMFF94)=80.1661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.395 g/mol  logS: -2.96848  SlogP: 2.97332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0440625  Sterimol/B1: 3.39674  Sterimol/B2: 3.497  Sterimol/B3: 4.89611
  Sterimol/B4: 6.05735  Sterimol/L: 17.1876 
 
 Surface and Volume Properties
  Accessible surface: 587.809  Positive charged surface: 396.715  Negative charged surface: 191.094  Volume: 320.5
  Hydrophobic surface: 440.497  Hydrophilic surface: 147.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.