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PUBCHEM-ZINC03638519

 MMsINC code: MMs03030462
Type: Neutral
Formula: C19H25NO2
SMILES:   O(CC(O)CNC(C)C)c1ccccc1Cc1ccccc1
InChI:   InChI=1/C19H25NO2/c1-15(2)20-13-18(21)14-22-19-11-7-6-10-17(19)12-16-8-4-3-5-9-16/h3-11,15,18,20-21H,12-14H2,1-2H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.5636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.414 g/mol  logS: -3.45701  SlogP: 3.01507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0683991  Sterimol/B1: 2.59714  Sterimol/B2: 4.58994  Sterimol/B3: 5.3409
  Sterimol/B4: 6.25213  Sterimol/L: 16.2748 
 
 Surface and Volume Properties
  Accessible surface: 590.79  Positive charged surface: 391.174  Negative charged surface: 199.616  Volume: 321.625
  Hydrophobic surface: 505.784  Hydrophilic surface: 85.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03030463
PUBCHEM-ZINC03638519