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AURORAFEINCHEMIE-ZINC06779916

 MMsINC code: MMs00481560
Type: Neutral
Formula: C22H21N3O2
SMILES:   O=C1N(C(=O)C2C1CCCC2)c1nn(cc1)Cc1c2c(ccc1)cccc2
InChI:   InChI=1/C22H21N3O2/c26-21-18-10-3-4-11-19(18)22(27)25(21)20-12-13-24(23-20)14-16-8-5-7-15-6-1-2-9-17(15)16/h1-2,5-9,12-13,18-19H,3-4,10-11,14H2/t18-,19+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.3835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.429 g/mol  logS: -5.4  SlogP: 4.0306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0908579  Sterimol/B1: 2.56461  Sterimol/B2: 3.4523  Sterimol/B3: 4.18633
  Sterimol/B4: 8.7678  Sterimol/L: 15.3524 
 
 Surface and Volume Properties
  Accessible surface: 596.691  Positive charged surface: 378.591  Negative charged surface: 209.796  Volume: 345.875
  Hydrophobic surface: 510.935  Hydrophilic surface: 85.756
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.