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CHEMBLOCK-ZINC02513593

 MMsINC code: MMs00532743
Type: Ionized
Formula: C21H27N2O3+
SMILES:   O(C)c1c(cccc1OC)C[NH2+]CCc1c2cc(OC)ccc2[nH]c1C
InChI:   InChI=1/C21H26N2O3/c1-14-17(18-12-16(24-2)8-9-19(18)23-14)10-11-22-13-15-6-5-7-20(25-3)21(15)26-4/h5-9,12,22-23H,10-11,13H2,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.3023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.458 g/mol  logS: -3.68479  SlogP: 3.07459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421838  Sterimol/B1: 2.29504  Sterimol/B2: 3.35801  Sterimol/B3: 3.89812
  Sterimol/B4: 9.4638  Sterimol/L: 18.3903 
 
 Surface and Volume Properties
  Accessible surface: 666.752  Positive charged surface: 513.923  Negative charged surface: 148.199  Volume: 367.625
  Hydrophobic surface: 602.729  Hydrophilic surface: 64.023
 
 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:


MMs00532742
CHEMBLOCK-ZINC02513593