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CHEMBRIDGE-ZINC02824032

 MMsINC code: MMs00720374
Type: Neutral
Formula: C18H23NO2
SMILES:   O(CCCNC(C)c1ccccc1)c1ccc(OC)cc1
InChI:   InChI=1/C18H23NO2/c1-15(16-7-4-3-5-8-16)19-13-6-14-21-18-11-9-17(20-2)10-12-18/h3-5,7-12,15,19H,6,13-14H2,1-2H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.5831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.387 g/mol  logS: -3.54946  SlogP: 3.9104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0352535  Sterimol/B1: 2.14545  Sterimol/B2: 2.28829  Sterimol/B3: 5.34714
  Sterimol/B4: 5.96649  Sterimol/L: 20.0952 
 
 Surface and Volume Properties
  Accessible surface: 594.162  Positive charged surface: 402.493  Negative charged surface: 191.669  Volume: 304.875
  Hydrophobic surface: 547.629  Hydrophilic surface: 46.533
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00720375
CHEMBRIDGE-ZINC02824032