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ASINEX-ZINC00172177

 MMsINC code: MMs00084048
Type: Neutral
Formula: C17H21NO3
SMILES:   O(C)c1cc(OC)ccc1CNCc1cc(OC)ccc1
InChI:   InChI=1/C17H21NO3/c1-19-15-6-4-5-13(9-15)11-18-12-14-7-8-16(20-2)10-17(14)21-3/h4-10,18H,11-12H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.5412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.359 g/mol  logS: -3.04442  SlogP: 3.535  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100449  Sterimol/B1: 2.5743  Sterimol/B2: 3.98486  Sterimol/B3: 5.32482
  Sterimol/B4: 5.9289  Sterimol/L: 17.1043 
 
 Surface and Volume Properties
  Accessible surface: 576.974  Positive charged surface: 447.779  Negative charged surface: 129.196  Volume: 296.5
  Hydrophobic surface: 529.939  Hydrophilic surface: 47.035
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00084049
ASINEX-ZINC00172177