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PUBCHEM-ZINC03690207

 MMsINC code: MMs03043476
Type: Ionized
Formula: C21H27N2O3+
SMILES:   O(C)c1c(OC)cc(cc1OC)-c1[nH]c2c(cccc2)c1CCCC[NH3+]
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/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.7997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.458 g/mol  logS: -4.32664  SlogP: 3.42527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.316449  Sterimol/B1: 2.23791  Sterimol/B2: 5.79816  Sterimol/B3: 7.87878
  Sterimol/B4: 9.43017  Sterimol/L: 15.9095 
 
 Surface and Volume Properties
  Accessible surface: 668.212  Positive charged surface: 545.219  Negative charged surface: 118.383  Volume: 366
  Hydrophobic surface: 543.843  Hydrophilic surface: 124.369
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03043475
PUBCHEM-ZINC03690207