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PUBCHEM-ZINC00182061

 MMsINC code: MMs02637094
Type: Neutral
Formula: C18H26N2
SMILES:   [nH]1cc(c2c1cccc2)CCNC1CCCCCCC1
InChI:   InChI=1/C18H26N2/c1-2-4-8-16(9-5-3-1)19-13-12-15-14-20-18-11-7-6-10-17(15)18/h6-7,10-11,14,16,19-20H,1-5,8-9,12-13H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.5861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.42 g/mol  logS: -3.97833  SlogP: 4.41287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117249  Sterimol/B1: 2.51465  Sterimol/B2: 2.94702  Sterimol/B3: 5.07584
  Sterimol/B4: 6.51646  Sterimol/L: 14.7381 
 
 Surface and Volume Properties
  Accessible surface: 541.01  Positive charged surface: 370.871  Negative charged surface: 165.42  Volume: 295
  Hydrophobic surface: 477.823  Hydrophilic surface: 63.187
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02637095
PUBCHEM-ZINC00182061