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PUBCHEM-ZINC03725056

 MMsINC code: MMs03057656
Type: Neutral
Formula: C19H24N2O2
SMILES:   O(C)c1cc(OC)ccc1C(N1CCNCC1)c1ccccc1
InChI:   InChI=1/C19H24N2O2/c1-22-16-8-9-17(18(14-16)23-2)19(15-6-4-3-5-7-15)21-12-10-20-11-13-21/h3-9,14,19-20H,10-13H2,1-2H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.32 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: 0.299683  Sterimol/B1: 3.41597  Sterimol/B2: 3.75824  Sterimol/B3: 6.26752
  Sterimol/B4: 7.99268  Sterimol/L: 13.8363 
 
 Surface and Volume Properties
  Accessible surface: 564.244  Positive charged surface: 451.411  Negative charged surface: 112.833  Volume: 322
  Hydrophobic surface: 521.959  Hydrophilic surface: 42.285
 
 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


MMs03057657
PUBCHEM-ZINC03725056