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IFLAB-ZINC00314970

 MMsINC code: MMs01978180
Type: Neutral
Formula: C20H22N2O3
SMILES:   O(c1c[nH]nc1-c1ccc(OC)c(C)c1O)c1ccc(cc1)CCC
InChI:   InChI=1/C20H22N2O3/c1-4-5-14-6-8-15(9-7-14)25-18-12-21-22-19(18)16-10-11-17(24-3)13(2)20(16)23/h6-12,23H,4-5H2,1-3H3,(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.9714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.407 g/mol  logS: -5.35207  SlogP: 4.84409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0298811  Sterimol/B1: 3.07033  Sterimol/B2: 4.04592  Sterimol/B3: 4.3427
  Sterimol/B4: 7.28206  Sterimol/L: 18.518 
 
 Surface and Volume Properties
  Accessible surface: 626.546  Positive charged surface: 440.147  Negative charged surface: 186.398  Volume: 335.375
  Hydrophobic surface: 489.153  Hydrophilic surface: 137.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.