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ENAMINE-ZINC03362691

 MMsINC code: MMs01396722
Type: Neutral
Formula: C20H21NO2
SMILES:   O(C)c1ccc(cc1)CN(Cc1c2c(ccc1O)cccc2)C
InChI:   InChI=1/C20H21NO2/c1-21(13-15-7-10-17(23-2)11-8-15)14-19-18-6-4-3-5-16(18)9-12-20(19)22/h3-12,22H,13-14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.393 g/mol  logS: -4.59054  SlogP: 4.7188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101072  Sterimol/B1: 2.83146  Sterimol/B2: 3.1506  Sterimol/B3: 4.26627
  Sterimol/B4: 7.62461  Sterimol/L: 15.4698 
 
 Surface and Volume Properties
  Accessible surface: 556.788  Positive charged surface: 363.914  Negative charged surface: 183.077  Volume: 313.75
  Hydrophobic surface: 505.602  Hydrophilic surface: 51.186
 
 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


MMs01396723
ENAMINE-ZINC03362691