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CHEMBRIDGE-ZINC01165967

 MMsINC code: MMs00677859
Type: Neutral
Formula: C20H32N2
SMILES:   N1(CC(CCC1)C)C1CCN(CC1)Cc1ccc(cc1)CC
InChI:   InChI=1/C20H32N2/c1-3-18-6-8-19(9-7-18)16-21-13-10-20(11-14-21)22-12-4-5-17(2)15-22/h6-9,17,20H,3-5,10-16H2,1-2H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.4271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.49 g/mol  logS: -3.65166  SlogP: 4.21167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535698  Sterimol/B1: 3.4285  Sterimol/B2: 3.84424  Sterimol/B3: 3.8994
  Sterimol/B4: 6.14068  Sterimol/L: 18.1373 
 
 Surface and Volume Properties
  Accessible surface: 605.317  Positive charged surface: 470.056  Negative charged surface: 135.261  Volume: 338.625
  Hydrophobic surface: 552.429  Hydrophilic surface: 52.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00677860
CHEMBRIDGE-ZINC01165967