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NCID-ZINC01665766

 MMsINC code: MMs02301905
Type: Neutral
Formula: C17H21NO2
SMILES:   O(C)c1ccc(cc1)C(N)CCc1ccc(OC)cc1
InChI:   InChI=1/C17H21NO2/c1-19-15-8-3-13(4-9-15)5-12-17(18)14-6-10-16(20-2)11-7-14/h3-4,6-11,17H,5,12,18H2,1-2H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.36 g/mol  logS: -3.1817  SlogP: 3.43187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.090593  Sterimol/B1: 2.41541  Sterimol/B2: 4.02574  Sterimol/B3: 4.06184
  Sterimol/B4: 6.18212  Sterimol/L: 17.4318 
 
 Surface and Volume Properties
  Accessible surface: 551.903  Positive charged surface: 388.288  Negative charged surface: 163.615  Volume: 283.875
  Hydrophobic surface: 486.286  Hydrophilic surface: 65.617
 
 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


MMs02301906
NCID-ZINC01665766