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PUBCHEM-ZINC06144887

 MMsINC code: MMs03562068
Type: Neutral
Formula: C18H28N2
SMILES:   N1CCC(Cc2ccccc2)C1C1CCCN(C1)CC
InChI:   InChI=1/C18H28N2/c1-2-20-12-6-9-17(14-20)18-16(10-11-19-18)13-15-7-4-3-5-8-15/h3-5,7-8,16-19H,2,6,9-14H2,1H3/t16-,17+,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.1789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.436 g/mol  logS: -2.4676  SlogP: 2.93907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206296  Sterimol/B1: 2.14474  Sterimol/B2: 3.62005  Sterimol/B3: 4.66816
  Sterimol/B4: 8.24803  Sterimol/L: 13.7684 
 
 Surface and Volume Properties
  Accessible surface: 539.529  Positive charged surface: 411.437  Negative charged surface: 128.092  Volume: 301.25
  Hydrophobic surface: 496.612  Hydrophilic surface: 42.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03562069
PUBCHEM-ZINC06144887