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PUBCHEM-ZINC01997873

 MMsINC code: MMs02840476
Type: Neutral
Formula: C18H28N2
SMILES:   N1(CC2CC(C1)CN(C2)CCCC)Cc1ccccc1
InChI:   InChI=1/C18H28N2/c1-2-3-9-19-12-17-10-18(13-19)15-20(14-17)11-16-7-5-4-6-8-16/h4-8,17-18H,2-3,9-15H2,1H3/t17-,18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.7801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.436 g/mol  logS: -2.85053  SlogP: 3.5068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.245373  Sterimol/B1: 3.30699  Sterimol/B2: 4.53159  Sterimol/B3: 4.59571
  Sterimol/B4: 7.21988  Sterimol/L: 12.7268 
 
 Surface and Volume Properties
  Accessible surface: 518.315  Positive charged surface: 406.362  Negative charged surface: 111.953  Volume: 305.25
  Hydrophobic surface: 489.067  Hydrophilic surface: 29.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02840477
PUBCHEM-ZINC01997873