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PUBCHEM-ZINC05832619

 MMsINC code: MMs03406259
Type: Ionized
Formula: C22H25N2O3+
SMILES:   O(C(=O)C)C1C23C(=Nc4cc(OC)ccc24)C2[NH+]4C/C(/C(C1C4C3)C2)=C\
C
InChI:   InChI=1/C22H24N2O3/c1-4-12-10-24-17-8-14(12)19-18(24)9-22(21(19)27-11(2)25)15-6-5-13(26-3)7-16(15)23-20(17)22/h4-7,14,17-19,21H,8-10H2,1-3H3/p+1/b12-4+/t14-,17-,18-,19-,21+,22+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.8957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.453 g/mol  logS: -3.78085  SlogP: 1.5862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0867057  Sterimol/B1: 3.73613  Sterimol/B2: 3.88185  Sterimol/B3: 4.36316
  Sterimol/B4: 6.95748  Sterimol/L: 17.9241 
 
 Surface and Volume Properties
  Accessible surface: 607.365  Positive charged surface: 437.118  Negative charged surface: 170.247  Volume: 353.125
  Hydrophobic surface: 515.016  Hydrophilic surface: 92.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 6
 
 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:


MMs03406258
PUBCHEM-ZINC05832619