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CHEMBRIDGE-ZINC01176304

 MMsINC code: MMs00680549
Type: Neutral
Formula: C22H30N2
SMILES:   N1(CCN(CC1)Cc1ccc(cc1)CC)Cc1ccc(cc1)CC
InChI:   InChI=1/C22H30N2/c1-3-19-5-9-21(10-6-19)17-23-13-15-24(16-14-23)18-22-11-7-20(4-2)8-12-22/h5-12H,3-4,13-18H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.3558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.496 g/mol  logS: -5.04924  SlogP: 4.66194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0498264  Sterimol/B1: 2.43977  Sterimol/B2: 3.42241  Sterimol/B3: 3.69559
  Sterimol/B4: 7.86396  Sterimol/L: 19.0203 
 
 Surface and Volume Properties
  Accessible surface: 646.395  Positive charged surface: 473.556  Negative charged surface: 172.839  Volume: 358.875
  Hydrophobic surface: 586.34  Hydrophilic surface: 60.055
 
 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


MMs00680550
CHEMBRIDGE-ZINC01176304