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PUBCHEM-ZINC03599052

 MMsINC code: MMs03018558
Type: Neutral
Formula: C18H21NO2
SMILES:   Oc1c2-c3c(CCc2ccc1O)c(ccc3)CCN(C)C
InChI:   InChI=1/C18H21NO2/c1-19(2)11-10-12-4-3-5-15-14(12)8-6-13-7-9-16(20)18(21)17(13)15/h3-5,7,9,20-21H,6,8,10-11H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.0382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.371 g/mol  logS: -3.86608  SlogP: 2.96741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0804325  Sterimol/B1: 2.23243  Sterimol/B2: 3.16242  Sterimol/B3: 5.20647
  Sterimol/B4: 6.96522  Sterimol/L: 15.4251 
 
 Surface and Volume Properties
  Accessible surface: 524.279  Positive charged surface: 379.882  Negative charged surface: 135.451  Volume: 289
  Hydrophobic surface: 440.013  Hydrophilic surface: 84.266
 
 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


MMs03018559
PUBCHEM-ZINC03599052