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ASINEX-ZINC00640300

 MMsINC code: MMs00144632
Type: Neutral
Formula: C21H25NO4
SMILES:   O(C)c1c2c(CC3N(C2)CCc2cc(OC)c(OC)cc23)ccc1OC
InChI:   InChI=1/C21H25NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,10-11,17H,7-9,12H2,1-4H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.434 g/mol  logS: -3.59349  SlogP: 3.73834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0473192  Sterimol/B1: 2.44808  Sterimol/B2: 4.20577  Sterimol/B3: 4.52159
  Sterimol/B4: 6.48598  Sterimol/L: 18.4771 
 
 Surface and Volume Properties
  Accessible surface: 618.235  Positive charged surface: 514.26  Negative charged surface: 103.975  Volume: 347.375
  Hydrophobic surface: 582.296  Hydrophilic surface: 35.939
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs00144633
ASINEX-ZINC00640300