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NCID-ZINC01556430

 MMsINC code: MMs02219875
Type: Neutral
Formula: C21H25NO4
SMILES:   O(C)c1cc2C3N(CCc2cc1OC)CCc1cc(OC)c(OC)cc13
InChI:   InChI=1/C21H25NO4/c1-23-17-9-13-5-7-22-8-6-14-10-18(24-2)20(26-4)12-16(14)21(22)15(13)11-19(17)25-3/h9-12,21H,5-8H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.434 g/mol  logS: -3.59349  SlogP: 3.32004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117511  Sterimol/B1: 2.75751  Sterimol/B2: 5.14659  Sterimol/B3: 5.24008
  Sterimol/B4: 6.94376  Sterimol/L: 16.0603 
 
 Surface and Volume Properties
  Accessible surface: 583.733  Positive charged surface: 492.85  Negative charged surface: 90.8834  Volume: 348
  Hydrophobic surface: 547.146  Hydrophilic surface: 36.587
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs02219876
NCID-ZINC01556430