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CHEMBRIDGE-ZINC02845690

 MMsINC code: MMs00725735
Type: Neutral
Formula: C16H19NO2
SMILES:   O(Cc1ccccc1)c1ccc(cc1)CNCCO
InChI:   InChI=1/C16H19NO2/c18-11-10-17-12-14-6-8-16(9-7-14)19-13-15-4-2-1-3-5-15/h1-9,17-18H,10-13H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.8671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.333 g/mol  logS: -2.74112  SlogP: 2.8803  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0442275  Sterimol/B1: 3.43438  Sterimol/B2: 3.78677  Sterimol/B3: 3.91897
  Sterimol/B4: 4.02689  Sterimol/L: 18.3536 
 
 Surface and Volume Properties
  Accessible surface: 548.595  Positive charged surface: 364.129  Negative charged surface: 184.466  Volume: 269.5
  Hydrophobic surface: 466.879  Hydrophilic surface: 81.716
 
 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


MMs00725736
CHEMBRIDGE-ZINC02845690