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PUBCHEM-ZINC03632292

 MMsINC code: MMs03028116
Type: Ionized
Formula: C20H27N2O3+
SMILES:   O(C(=O)c1cccnc1)c1cc(C(C)C)c(OCC[NH+](C)C)cc1C
InChI:   InChI=1/C20H26N2O3/c1-14(2)17-12-18(25-20(23)16-7-6-8-21-13-16)15(3)11-19(17)24-10-9-22(4)5/h6-8,11-14H,9-10H2,1-5H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.3459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.447 g/mol  logS: -3.51606  SlogP: 2.25592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106352  Sterimol/B1: 2.36012  Sterimol/B2: 3.32855  Sterimol/B3: 5.19658
  Sterimol/B4: 8.25116  Sterimol/L: 18.4838 
 
 Surface and Volume Properties
  Accessible surface: 632.944  Positive charged surface: 480.925  Negative charged surface: 152.019  Volume: 358.75
  Hydrophobic surface: 510.485  Hydrophilic surface: 122.459
 
 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:


MMs03028115
PUBCHEM-ZINC03632292