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IBS-ZINC00074754

 MMsINC code: MMs01729447
Type: Neutral
Formula: C22H22N2O
SMILES:   O(C)c1ccc(cc1)-c1nc([nH]c1-c1ccccc1)C1CCC=CC1
InChI:   InChI=1/C22H22N2O/c1-25-19-14-12-17(13-15-19)21-20(16-8-4-2-5-9-16)23-22(24-21)18-10-6-3-7-11-18/h2-6,8-9,12-15,18H,7,10-11H2,1H3,(H,23,24)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.4345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.431 g/mol  logS: -5.50497  SlogP: 5.576  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0599062  Sterimol/B1: 2.99065  Sterimol/B2: 3.44275  Sterimol/B3: 4.21452
  Sterimol/B4: 8.51228  Sterimol/L: 17.5957 
 
 Surface and Volume Properties
  Accessible surface: 609.38  Positive charged surface: 414.909  Negative charged surface: 194.471  Volume: 339.625
  Hydrophobic surface: 546.333  Hydrophilic surface: 63.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.