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NCID-ZINC01860486

 MMsINC code: MMs02373520
Type: Neutral
Formula: C18H19NO2
SMILES:   O(C)c1cc2C3N(CCc2cc1OC)Cc1c3cccc1
InChI:   InChI=1/C18H19NO2/c1-20-16-9-12-7-8-19-11-13-5-3-4-6-14(13)18(19)15(12)10-17(16)21-2/h3-6,9-10,18H,7-8,11H2,1-2H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.355 g/mol  logS: -3.43126  SlogP: 3.52677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0562673  Sterimol/B1: 2.29874  Sterimol/B2: 3.78901  Sterimol/B3: 5.24527
  Sterimol/B4: 6.32287  Sterimol/L: 14.5294 
 
 Surface and Volume Properties
  Accessible surface: 505.752  Positive charged surface: 380.228  Negative charged surface: 125.524  Volume: 279.375
  Hydrophobic surface: 476.957  Hydrophilic surface: 28.795
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02373521
NCID-ZINC01860486