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CHEMBRIDGE-ZINC05023304

 MMsINC code: MMs00828252
Type: Neutral
Formula: C18H24N2O
SMILES:   O=C(n1c2CCCCc2c2c1cccc2)CN(CC)CC
InChI:   InChI=1/C18H24N2O/c1-3-19(4-2)13-18(21)20-16-11-7-5-9-14(16)15-10-6-8-12-17(15)20/h5,7,9,11H,3-4,6,8,10,12-13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.6961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.403 g/mol  logS: -3.59722  SlogP: 3.50204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0845788  Sterimol/B1: 2.16598  Sterimol/B2: 5.24807  Sterimol/B3: 5.27882
  Sterimol/B4: 6.16301  Sterimol/L: 13.6055 
 
 Surface and Volume Properties
  Accessible surface: 534.239  Positive charged surface: 380.531  Negative charged surface: 149.072  Volume: 299.5
  Hydrophobic surface: 467.477  Hydrophilic surface: 66.762
 
 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


MMs00828253
CHEMBRIDGE-ZINC05023304