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PUBCHEM-ZINC00293797

 MMsINC code: MMs02651170
Type: Neutral
Formula: C21H28N2O2
SMILES:   O(CC)c1cc(ccc1O)CN1CCN(CC1)c1cccc(C)c1C
InChI:   InChI=1/C21H28N2O2/c1-4-25-21-14-18(8-9-20(21)24)15-22-10-12-23(13-11-22)19-7-5-6-16(2)17(19)3/h5-9,14,24H,4,10-13,15H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.467 g/mol  logS: -3.77695  SlogP: 3.99634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0811086  Sterimol/B1: 2.29471  Sterimol/B2: 4.26703  Sterimol/B3: 4.28838
  Sterimol/B4: 7.42698  Sterimol/L: 18.4172 
 
 Surface and Volume Properties
  Accessible surface: 640.553  Positive charged surface: 465.324  Negative charged surface: 175.23  Volume: 354.25
  Hydrophobic surface: 545.219  Hydrophilic surface: 95.334
 
 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


MMs02651171
PUBCHEM-ZINC00293797