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PUBCHEM-ZINC02006272

 MMsINC code: MMs02846400
Type: Neutral
Formula: C22H26N2O
SMILES:   O=C1N(c2c(cccc2)C1c1ccccc1)CCCN1CCCCC1
InChI:   InChI=1/C22H26N2O/c25-22-21(18-10-3-1-4-11-18)19-12-5-6-13-20(19)24(22)17-9-16-23-14-7-2-8-15-23/h1,3-6,10-13,21H,2,7-9,14-17H2/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.0407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.463 g/mol  logS: -4.16112  SlogP: 4.0411  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0803259  Sterimol/B1: 2.36306  Sterimol/B2: 3.29249  Sterimol/B3: 4.45237
  Sterimol/B4: 8.06202  Sterimol/L: 17.6219 
 
 Surface and Volume Properties
  Accessible surface: 626.343  Positive charged surface: 424.057  Negative charged surface: 202.287  Volume: 351.75
  Hydrophobic surface: 592.868  Hydrophilic surface: 33.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs02846401
PUBCHEM-ZINC02006272