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PUBCHEM-ZINC01856467

 MMsINC code: MMs02828296
Type: Neutral
Formula: C22H32N2O
SMILES:   O(CCCN1CCCCC1)CCn1c2CCCCc2c2c1cccc2
InChI:   InChI=1/C22H32N2O/c1-6-13-23(14-7-1)15-8-17-25-18-16-24-21-11-4-2-9-19(21)20-10-3-5-12-22(20)24/h2,4,9,11H,1,3,5-8,10,12-18H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.0416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.511 g/mol  logS: -3.65405  SlogP: 4.67904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0336813  Sterimol/B1: 2.79189  Sterimol/B2: 2.87753  Sterimol/B3: 4.08937
  Sterimol/B4: 9.02771  Sterimol/L: 19.2045 
 
 Surface and Volume Properties
  Accessible surface: 669.768  Positive charged surface: 528.228  Negative charged surface: 135.696  Volume: 369
  Hydrophobic surface: 659.017  Hydrophilic surface: 10.751
 
 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


MMs02828297
PUBCHEM-ZINC01856467