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ENAMINE-ZINC02695527

 MMsINC code: MMs01285831
Type: Neutral
Formula: C22H27N2+
SMILES:   [nH+]1c2c(n(CCC3CCCCC3)c1Cc1ccccc1)cccc2
InChI:   InChI=1/C22H26N2/c1-3-9-18(10-4-1)15-16-24-21-14-8-7-13-20(21)23-22(24)17-19-11-5-2-6-12-19/h2,5-8,11-14,18H,1,3-4,9-10,15-17H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.2483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.472 g/mol  logS: -6.31199  SlogP: 5.28297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108909  Sterimol/B1: 2.23203  Sterimol/B2: 2.35137  Sterimol/B3: 4.93291
  Sterimol/B4: 10.9095  Sterimol/L: 14.7187 
 
 Surface and Volume Properties
  Accessible surface: 599.748  Positive charged surface: 426.27  Negative charged surface: 173.479  Volume: 352.125
  Hydrophobic surface: 560.312  Hydrophilic surface: 39.436
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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


MMs01285832
ENAMINE-ZINC02695527