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PUBCHEM-ZINC03726561

 MMsINC code: MMs03058616
Type: Neutral
Formula: C19H24N2O2
SMILES:   O(C)c1ccccc1C(N1CCNCC1)c1ccc(OC)cc1
InChI:   InChI=1/C19H24N2O2/c1-22-16-9-7-15(8-10-16)19(21-13-11-20-12-14-21)17-5-3-4-6-18(17)23-2/h3-10,19-20H,11-14H2,1-2H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.413 g/mol  logS: -3.04077  SlogP: 2.7939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.278493  Sterimol/B1: 4.00287  Sterimol/B2: 5.20293  Sterimol/B3: 5.84687
  Sterimol/B4: 6.5903  Sterimol/L: 13.3846 
 
 Surface and Volume Properties
  Accessible surface: 563.583  Positive charged surface: 453.502  Negative charged surface: 110.081  Volume: 320.125
  Hydrophobic surface: 521.103  Hydrophilic surface: 42.48
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03058617
PUBCHEM-ZINC03726561