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CHEMBRIDGE-ZINC01227476

 MMsINC code: MMs00691247
Type: Neutral
Formula: C21H28N2O
SMILES:   O(CC)c1ccc(cc1)CN1CCN(CC1)c1cccc(C)c1C
InChI:   InChI=1/C21H28N2O/c1-4-24-20-10-8-19(9-11-20)16-22-12-14-23(15-13-22)21-7-5-6-17(2)18(21)3/h5-11H,4,12-16H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.468 g/mol  logS: -4.1389  SlogP: 4.29074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0820162  Sterimol/B1: 2.20102  Sterimol/B2: 4.00634  Sterimol/B3: 4.68882
  Sterimol/B4: 7.15105  Sterimol/L: 19.2406 
 
 Surface and Volume Properties
  Accessible surface: 630.388  Positive charged surface: 449.193  Negative charged surface: 181.194  Volume: 350.125
  Hydrophobic surface: 581.82  Hydrophilic surface: 48.568
 
 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


MMs00691248
CHEMBRIDGE-ZINC01227476