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PUBCHEM-ZINC03738946

 MMsINC code: MMs03065580
Type: Ionized
Formula: C21H25N2O3+
SMILES:   O(C)c1c(cccc1OC)C1[NH2+]CCc2c1[nH]c1c2cc(OCC)cc1
InChI:   InChI=1/C21H24N2O3/c1-4-26-13-8-9-17-16(12-13)14-10-11-22-19(20(14)23-17)15-6-5-7-18(24-2)21(15)25-3/h5-9,12,19,22-23H,4,10-11H2,1-3H3/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.442 g/mol  logS: -3.97393  SlogP: 2.88817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054712  Sterimol/B1: 3.82373  Sterimol/B2: 4.04338  Sterimol/B3: 4.08926
  Sterimol/B4: 6.24693  Sterimol/L: 19.4882 
 
 Surface and Volume Properties
  Accessible surface: 645.637  Positive charged surface: 508.393  Negative charged surface: 131.549  Volume: 354.75
  Hydrophobic surface: 561.27  Hydrophilic surface: 84.367
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03065579
PUBCHEM-ZINC03738946