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PUBCHEM-ZINC02018454

 MMsINC code: MMs02854093
Type: Neutral
Formula: C18H28N2
SMILES:   [nH]1cc(c2c1cccc2)CCN(CCCC)CCCC
InChI:   InChI=1/C18H28N2/c1-3-5-12-20(13-6-4-2)14-11-16-15-19-18-10-8-7-9-17(16)18/h7-10,15,19H,3-6,11-14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.6149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.436 g/mol  logS: -3.6961  SlogP: 4.61257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0748517  Sterimol/B1: 2.40178  Sterimol/B2: 3.162  Sterimol/B3: 3.60238
  Sterimol/B4: 9.68044  Sterimol/L: 16.2322 
 
 Surface and Volume Properties
  Accessible surface: 593.267  Positive charged surface: 426.006  Negative charged surface: 162.829  Volume: 311.875
  Hydrophobic surface: 498.048  Hydrophilic surface: 95.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02854094
PUBCHEM-ZINC02018454