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IBS-ZINC04747445

 MMsINC code: MMs01891681
Type: Neutral
Formula: C22H21N3O
SMILES:   O=C1CC(Cc2nc(ncc12)Nc1ccc(cc1)CC)c1ccccc1
InChI:   InChI=1/C22H21N3O/c1-2-15-8-10-18(11-9-15)24-22-23-14-19-20(25-22)12-17(13-21(19)26)16-6-4-3-5-7-16/h3-11,14,17H,2,12-13H2,1H3,(H,23,24,25)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.5554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.43 g/mol  logS: -5.72649  SlogP: 4.69524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.035095  Sterimol/B1: 3.10275  Sterimol/B2: 4.23814  Sterimol/B3: 4.58602
  Sterimol/B4: 5.04994  Sterimol/L: 20.7878 
 
 Surface and Volume Properties
  Accessible surface: 625.102  Positive charged surface: 401.051  Negative charged surface: 224.051  Volume: 344.125
  Hydrophobic surface: 515.963  Hydrophilic surface: 109.139
 
 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.