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AURORAFEINCHEMIE-ZINC03999538

 MMsINC code: MMs00460144
Type: Neutral
Formula: C21H28N2O4
SMILES:   O(C)c1cc2c(cc1OC)CCN(CC(O)CNc1ccc(O)cc1)C2C
InChI:   InChI=1/C21H28N2O4/c1-14-19-11-21(27-3)20(26-2)10-15(19)8-9-23(14)13-18(25)12-22-16-4-6-17(24)7-5-16/h4-7,10-11,14,18,22,24-25H,8-9,12-13H2,1-3H3/t14-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.465 g/mol  logS: -2.89448  SlogP: 2.89697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.024651  Sterimol/B1: 2.76077  Sterimol/B2: 2.79681  Sterimol/B3: 4.04669
  Sterimol/B4: 6.80145  Sterimol/L: 20.7781 
 
 Surface and Volume Properties
  Accessible surface: 664.53  Positive charged surface: 500.229  Negative charged surface: 164.301  Volume: 370.125
  Hydrophobic surface: 526.373  Hydrophilic surface: 138.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00460145
AURORAFEINCHEMIE-ZINC03999538