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CHEMBRIDGE-ZINC02844377

 MMsINC code: MMs00725186
Type: Neutral
Formula: C17H21NO2
SMILES:   O(Cc1ccccc1)c1ccc(OCCCNC)cc1
InChI:   InChI=1/C17H21NO2/c1-18-12-5-13-19-16-8-10-17(11-9-16)20-14-15-6-3-2-4-7-15/h2-4,6-11,18H,5,12-14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.6521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.36 g/mol  logS: -3.22225  SlogP: 3.5203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0293423  Sterimol/B1: 2.0903  Sterimol/B2: 3.55783  Sterimol/B3: 3.69131
  Sterimol/B4: 6.2469  Sterimol/L: 20.7217 
 
 Surface and Volume Properties
  Accessible surface: 591.085  Positive charged surface: 401.712  Negative charged surface: 189.373  Volume: 288.875
  Hydrophobic surface: 546.967  Hydrophilic surface: 44.118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00725187
CHEMBRIDGE-ZINC02844377