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PUBCHEM-ZINC04675665

 MMsINC code: MMs03152592
Type: Neutral
Formula: C18H22N2
SMILES:   n1cc(ccc1)CN1CCC(CC1)Cc1ccccc1
InChI:   InChI=1/C18H22N2/c1-2-5-16(6-3-1)13-17-8-11-20(12-9-17)15-18-7-4-10-19-14-18/h1-7,10,14,17H,8-9,11-13,15H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.1457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.388 g/mol  logS: -2.76972  SlogP: 3.80267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0856961  Sterimol/B1: 2.72115  Sterimol/B2: 2.90134  Sterimol/B3: 3.87735
  Sterimol/B4: 6.8008  Sterimol/L: 14.7777 
 
 Surface and Volume Properties
  Accessible surface: 528.383  Positive charged surface: 383.407  Negative charged surface: 144.976  Volume: 286.75
  Hydrophobic surface: 505.284  Hydrophilic surface: 23.099
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs03152593
PUBCHEM-ZINC04675665