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CHEMBRIDGE-ZINC00657540

 MMsINC code: MMs00638344
Type: Ionized
Formula: C22H27N2O3+
SMILES:   O1c2cc(ccc2OC1)C[NH+]1CCN(CC1)C(=O)c1ccc(cc1)C(C)C
InChI:   InChI=1/C22H26N2O3/c1-16(2)18-4-6-19(7-5-18)22(25)24-11-9-23(10-12-24)14-17-3-8-20-21(13-17)27-15-26-20/h3-8,13,16H,9-12,14-15H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.0335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.469 g/mol  logS: -4.67472  SlogP: 2.346  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.073189  Sterimol/B1: 2.58025  Sterimol/B2: 3.79166  Sterimol/B3: 4.05939
  Sterimol/B4: 8.35537  Sterimol/L: 18.6043 
 
 Surface and Volume Properties
  Accessible surface: 663.547  Positive charged surface: 475.928  Negative charged surface: 187.618  Volume: 372.125
  Hydrophobic surface: 519.619  Hydrophilic surface: 143.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00638343
CHEMBRIDGE-ZINC00657540