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CHEMBRIDGE-ZINC04936284

 MMsINC code: MMs00811886
Type: Neutral
Formula: C22H21N3O
SMILES:   O=C(N1CCN(CC1)c1ncccc1)c1c2c3c(CCc3ccc2)cc1
InChI:   InChI=1/C22H21N3O/c26-22(25-14-12-24(13-15-25)20-6-1-2-11-23-20)19-10-9-17-8-7-16-4-3-5-18(19)21(16)17/h1-6,9-11H,7-8,12-15H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.43 g/mol  logS: -5.07241  SlogP: 3.29574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116707  Sterimol/B1: 2.41716  Sterimol/B2: 2.73777  Sterimol/B3: 5.96905
  Sterimol/B4: 6.5206  Sterimol/L: 17.1237 
 
 Surface and Volume Properties
  Accessible surface: 589.581  Positive charged surface: 407.631  Negative charged surface: 173.062  Volume: 339.25
  Hydrophobic surface: 543.703  Hydrophilic surface: 45.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.