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CHEMDIV-ZINC06783124

 MMsINC code: MMs01022732
Type: Neutral
Formula: C20H19N3O3
SMILES:   o1nc(cc1C(=O)N1CCN(CC1)c1ccccc1)-c1ccccc1O
InChI:   InChI=1/C20H19N3O3/c24-18-9-5-4-8-16(18)17-14-19(26-21-17)20(25)23-12-10-22(11-13-23)15-6-2-1-3-7-15/h1-9,14,24H,10-13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.39 g/mol  logS: -4.12811  SlogP: 3.0096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.031105  Sterimol/B1: 2.35592  Sterimol/B2: 3.14646  Sterimol/B3: 4.51815
  Sterimol/B4: 6.31467  Sterimol/L: 19.5239 
 
 Surface and Volume Properties
  Accessible surface: 599.973  Positive charged surface: 369.978  Negative charged surface: 229.995  Volume: 325.875
  Hydrophobic surface: 487.433  Hydrophilic surface: 112.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.