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CHEMBLOCK-ZINC03620677

 MMsINC code: MMs00538188
Type: Neutral
Formula: C21H26N2O3
SMILES:   O(C)c1ccc(OC)cc1CNCCc1c2cc(OC)ccc2[nH]c1C
InChI:   InChI=1/C21H26N2O3/c1-14-18(19-12-17(25-3)5-7-20(19)23-14)9-10-22-13-15-11-16(24-2)6-8-21(15)26-4/h5-8,11-12,22-23H,9-10,13H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.9331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.45 g/mol  logS: -3.70918  SlogP: 4.10079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234486  Sterimol/B1: 2.18908  Sterimol/B2: 2.75204  Sterimol/B3: 3.51245
  Sterimol/B4: 9.974  Sterimol/L: 17.5577 
 
 Surface and Volume Properties
  Accessible surface: 674.227  Positive charged surface: 520.037  Negative charged surface: 149.195  Volume: 360.5
  Hydrophobic surface: 601.807  Hydrophilic surface: 72.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00538189
CHEMBLOCK-ZINC03620677