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IFLAB-ZINC00144812

 MMsINC code: MMs01975386
Type: Neutral
Formula: C20H21N3O2
SMILES:   O1CCCC1CNc1nc(nc2c1cccc2)-c1ccc(OC)cc1
InChI:   InChI=1/C20H21N3O2/c1-24-15-10-8-14(9-11-15)19-22-18-7-3-2-6-17(18)20(23-19)21-13-16-5-4-12-25-16/h2-3,6-11,16H,4-5,12-13H2,1H3,(H,21,22,23)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.6932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.407 g/mol  logS: -5.6732  SlogP: 3.8963  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0221838  Sterimol/B1: 2.31931  Sterimol/B2: 3.13759  Sterimol/B3: 3.27361
  Sterimol/B4: 11.1781  Sterimol/L: 16.1441 
 
 Surface and Volume Properties
  Accessible surface: 617.473  Positive charged surface: 422.208  Negative charged surface: 184.194  Volume: 332.625
  Hydrophobic surface: 557.077  Hydrophilic surface: 60.396
 
 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.