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PUBCHEM-ZINC03613873

 MMsINC code: MMs03022503
Type: Neutral
Formula: C19H25NO2
SMILES:   O(c1ccccc1OC(CN(CC)CC)C)c1ccccc1
InChI:   InChI=1/C19H25NO2/c1-4-20(5-2)15-16(3)21-18-13-9-10-14-19(18)22-17-11-7-6-8-12-17/h6-14,16H,4-5,15H2,1-3H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.2953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.414 g/mol  logS: -4.09749  SlogP: 4.588  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180038  Sterimol/B1: 2.39355  Sterimol/B2: 3.17237  Sterimol/B3: 6.0769
  Sterimol/B4: 8.56545  Sterimol/L: 14.4376 
 
 Surface and Volume Properties
  Accessible surface: 596.097  Positive charged surface: 394.51  Negative charged surface: 201.587  Volume: 320.25
  Hydrophobic surface: 529.976  Hydrophilic surface: 66.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs03022504
PUBCHEM-ZINC03613873