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IBS-ZINC06624331

 MMsINC code: MMs01958376
Type: Neutral
Formula: C22H30N2O
SMILES:   O(CCN1CCCCC1c1cccnc1)c1cc(ccc1C(C)C)C
InChI:   InChI=1/C22H30N2O/c1-17(2)20-10-9-18(3)15-22(20)25-14-13-24-12-5-4-8-21(24)19-7-6-11-23-16-19/h6-7,9-11,15-17,21H,4-5,8,12-14H2,1-3H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.6056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.495 g/mol  logS: -4.26189  SlogP: 5.21492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0912689  Sterimol/B1: 2.0466  Sterimol/B2: 2.71283  Sterimol/B3: 4.88074
  Sterimol/B4: 9.00003  Sterimol/L: 15.3189 
 
 Surface and Volume Properties
  Accessible surface: 624.268  Positive charged surface: 458.562  Negative charged surface: 165.706  Volume: 364.625
  Hydrophobic surface: 570.887  Hydrophilic surface: 53.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01958377
IBS-ZINC06624331