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NCID-ZINC01719514

 MMsINC code: MMs02344635
Type: Neutral
Formula: C21H25NO5
SMILES:   O(C)c1c(O)c2C3N(Cc4c(C3)ccc(OC)c4OC)CCc2cc1OC
InChI:   InChI=1/C21H25NO5/c1-24-16-6-5-12-9-15-18-13(10-17(25-2)21(27-4)19(18)23)7-8-22(15)11-14(12)20(16)26-3/h5-6,10,15,23H,7-9,11H2,1-4H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.433 g/mol  logS: -3.23154  SlogP: 3.44394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0602125  Sterimol/B1: 2.60753  Sterimol/B2: 3.85309  Sterimol/B3: 4.38863
  Sterimol/B4: 6.52759  Sterimol/L: 18.4482 
 
 Surface and Volume Properties
  Accessible surface: 622.618  Positive charged surface: 523.343  Negative charged surface: 99.2748  Volume: 355.625
  Hydrophobic surface: 563.422  Hydrophilic surface: 59.196
 
 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


MMs02344636
NCID-ZINC01719514