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PUBCHEM-ZINC03690207

 MMsINC code: MMs03043475
Type: Neutral
Formula: C21H26N2O3
SMILES:   O(C)c1c(OC)cc(cc1OC)-c1[nH]c2c(cccc2)c1CCCCN
InChI:   InChI=1/C21H26N2O3/c1-24-18-12-14(13-19(25-2)21(18)26-3)20-16(9-6-7-11-22)15-8-4-5-10-17(15)23-20/h4-5,8,10,12-13,23H,6-7,9,11,22H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.3442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.45 g/mol  logS: -4.35103  SlogP: 4.14207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.271506  Sterimol/B1: 2.18338  Sterimol/B2: 5.88335  Sterimol/B3: 7.73093
  Sterimol/B4: 8.39705  Sterimol/L: 15.8437 
 
 Surface and Volume Properties
  Accessible surface: 652.996  Positive charged surface: 510.909  Negative charged surface: 137.376  Volume: 360.25
  Hydrophobic surface: 543.604  Hydrophilic surface: 109.392
 
 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


MMs03043476
PUBCHEM-ZINC03690207