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CHEMBRIDGE-ZINC02178084

 MMsINC code: MMs00703501
Type: Neutral
Formula: C18H23NO2
SMILES:   O(Cc1ccccc1)c1ccc(cc1)CNCCCCO
InChI:   InChI=1/C18H23NO2/c20-13-5-4-12-19-14-16-8-10-18(11-9-16)21-15-17-6-2-1-3-7-17/h1-3,6-11,19-20H,4-5,12-15H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.9696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.387 g/mol  logS: -3.14466  SlogP: 3.6605  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0301593  Sterimol/B1: 3.49615  Sterimol/B2: 3.61343  Sterimol/B3: 3.82612
  Sterimol/B4: 4.82721  Sterimol/L: 21.3634 
 
 Surface and Volume Properties
  Accessible surface: 610.005  Positive charged surface: 413.972  Negative charged surface: 196.033  Volume: 304
  Hydrophobic surface: 525.732  Hydrophilic surface: 84.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00703502
CHEMBRIDGE-ZINC02178084