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CHEMBRIDGE-ZINC01188726

 MMsINC code: MMs00684158
Type: Neutral
Formula: C20H25N3O4
SMILES:   O1c2cc(ccc2OC1)COCC(O)CN1CCN(CC1)c1ncccc1
InChI:   InChI=1/C20H25N3O4/c24-17(14-25-13-16-4-5-18-19(11-16)27-15-26-18)12-22-7-9-23(10-8-22)20-3-1-2-6-21-20/h1-6,11,17,24H,7-10,12-15H2/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.437 g/mol  logS: -2.07524  SlogP: 1.7764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0465197  Sterimol/B1: 2.33989  Sterimol/B2: 3.4743  Sterimol/B3: 4.23145
  Sterimol/B4: 6.6298  Sterimol/L: 21.5386 
 
 Surface and Volume Properties
  Accessible surface: 673.941  Positive charged surface: 509.93  Negative charged surface: 164.011  Volume: 357.625
  Hydrophobic surface: 543.856  Hydrophilic surface: 130.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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


MMs00684159
CHEMBRIDGE-ZINC01188726