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PUBCHEM-ZINC02008230

 MMsINC code: MMs02847585
Type: Neutral
Formula: C22H28N2
SMILES:   N1(CCCCC1)CCN1CC(c2c1cccc2)(C)c1ccccc1
InChI:   InChI=1/C22H28N2/c1-22(19-10-4-2-5-11-19)18-24(21-13-7-6-12-20(21)22)17-16-23-14-8-3-9-15-23/h2,4-7,10-13H,3,8-9,14-18H2,1H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.48 g/mol  logS: -3.99243  SlogP: 4.2985  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140531  Sterimol/B1: 2.01808  Sterimol/B2: 5.22164  Sterimol/B3: 6.02151
  Sterimol/B4: 6.76749  Sterimol/L: 15.5122 
 
 Surface and Volume Properties
  Accessible surface: 601.214  Positive charged surface: 425.437  Negative charged surface: 175.777  Volume: 347.25
  Hydrophobic surface: 577.505  Hydrophilic surface: 23.709
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs02847586
PUBCHEM-ZINC02008230