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CHEMBLOCK-ZINC00081041

 MMsINC code: MMs00494691
Type: Neutral
Formula: C19H21N3O3
SMILES:   O(Cc1ccccc1)C(=O)N1CCCC1C(=O)Nc1nc(ccc1)C
InChI:   InChI=1/C19H21N3O3/c1-14-7-5-11-17(20-14)21-18(23)16-10-6-12-22(16)19(24)25-13-15-8-3-2-4-9-15/h2-5,7-9,11,16H,6,10,12-13H2,1H3,(H,20,21,23)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.3584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.395 g/mol  logS: -3.41716  SlogP: 3.39612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0709109  Sterimol/B1: 2.3879  Sterimol/B2: 2.52437  Sterimol/B3: 4.84523
  Sterimol/B4: 9.16654  Sterimol/L: 17.9546 
 
 Surface and Volume Properties
  Accessible surface: 646.85  Positive charged surface: 422.274  Negative charged surface: 224.576  Volume: 330.625
  Hydrophobic surface: 570.583  Hydrophilic surface: 76.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.