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CHEMBRIDGE-ZINC02881970

 MMsINC code: MMs00734346
Type: Neutral
Formula: C18H23NO
SMILES:   O(CC(C)C)c1ccccc1CNCc1ccccc1
InChI:   InChI=1/C18H23NO/c1-15(2)14-20-18-11-7-6-10-17(18)13-19-12-16-8-4-3-5-9-16/h3-11,15,19H,12-14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.4035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.388 g/mol  logS: -3.67441  SlogP: 4.544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101482  Sterimol/B1: 2.49465  Sterimol/B2: 3.35154  Sterimol/B3: 3.48625
  Sterimol/B4: 9.64813  Sterimol/L: 13.8406 
 
 Surface and Volume Properties
  Accessible surface: 547.182  Positive charged surface: 359.51  Negative charged surface: 187.673  Volume: 300
  Hydrophobic surface: 490.737  Hydrophilic surface: 56.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00734347
CHEMBRIDGE-ZINC02881970