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IBS-ZINC06624665

 MMsINC code: MMs01958806
Type: Neutral
Formula: C22H28N2O2
SMILES:   O(CCCCN1CCCCC1c1cccnc1)c1cc(ccc1)C(=O)C
InChI:   InChI=1/C22H28N2O2/c1-18(25)19-8-6-10-21(16-19)26-15-5-4-14-24-13-3-2-11-22(24)20-9-7-12-23-17-20/h6-10,12,16-17,22H,2-5,11,13-15H2,1H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.92 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.478 g/mol  logS: -3.31287  SlogP: 4.7659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0366502  Sterimol/B1: 2.9388  Sterimol/B2: 3.89357  Sterimol/B3: 5.77591
  Sterimol/B4: 6.01716  Sterimol/L: 19.2317 
 
 Surface and Volume Properties
  Accessible surface: 670.479  Positive charged surface: 469.469  Negative charged surface: 201.01  Volume: 365.625
  Hydrophobic surface: 606.583  Hydrophilic surface: 63.896
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01958807
IBS-ZINC06624665