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CHEMBRIDGE-ZINC02822267

 MMsINC code: MMs00719166
Type: Neutral
Formula: C18H25NO2
SMILES:   O(CCOCCNC(CC)C)c1cc2c(cc1)cccc2
InChI:   InChI=1/C18H25NO2/c1-3-15(2)19-10-11-20-12-13-21-18-9-8-16-6-4-5-7-17(16)14-18/h4-9,14-15,19H,3,10-13H2,1-2H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.9519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.403 g/mol  logS: -4.07891  SlogP: 3.6233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0775728  Sterimol/B1: 2.80353  Sterimol/B2: 4.56022  Sterimol/B3: 4.97446
  Sterimol/B4: 5.15084  Sterimol/L: 18.0852 
 
 Surface and Volume Properties
  Accessible surface: 612.963  Positive charged surface: 429.075  Negative charged surface: 173.47  Volume: 311.625
  Hydrophobic surface: 556.27  Hydrophilic surface: 56.693
 
 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


MMs00719167
CHEMBRIDGE-ZINC02822267