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CHEMBRIDGE-ZINC04598922

 MMsINC code: MMs00772485
Type: Neutral
Formula: C23H30N2O2
SMILES:   O(CC)c1ccc(cc1)CN1CCC(CC1)C(=O)NCCc1ccccc1
InChI:   InChI=1/C23H30N2O2/c1-2-27-22-10-8-20(9-11-22)18-25-16-13-21(14-17-25)23(26)24-15-12-19-6-4-3-5-7-19/h3-11,21H,2,12-18H2,1H3,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.8938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.505 g/mol  logS: -3.94472  SlogP: 3.92257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.038344  Sterimol/B1: 2.16584  Sterimol/B2: 3.44394  Sterimol/B3: 3.93519
  Sterimol/B4: 9.55323  Sterimol/L: 21.3859 
 
 Surface and Volume Properties
  Accessible surface: 709.294  Positive charged surface: 497.948  Negative charged surface: 211.346  Volume: 387.125
  Hydrophobic surface: 633.427  Hydrophilic surface: 75.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00772486
CHEMBRIDGE-ZINC04598922