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PUBCHEM-ZINC06452289

 MMsINC code: MMs03741106
Type: Neutral
Formula: C18H21NO2
SMILES:   O(C)c1cc2c(cc1O)C(N(CC2)C)Cc1ccccc1
InChI:   InChI=1/C18H21NO2/c1-19-9-8-14-11-18(21-2)17(20)12-15(14)16(19)10-13-6-4-3-5-7-13/h3-7,11-12,16,20H,8-10H2,1-2H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.371 g/mol  logS: -2.958  SlogP: 3.26794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.292264  Sterimol/B1: 2.82052  Sterimol/B2: 4.09709  Sterimol/B3: 4.13382
  Sterimol/B4: 7.49361  Sterimol/L: 12.6073 
 
 Surface and Volume Properties
  Accessible surface: 502.476  Positive charged surface: 371.489  Negative charged surface: 130.987  Volume: 287.375
  Hydrophobic surface: 445.348  Hydrophilic surface: 57.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03741107
PUBCHEM-ZINC06452289