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PUBCHEM-ZINC05041297

 MMsINC code: MMs03191516
Type: Ionized
Formula: C17H28N3O3+
SMILES:   O(C)c1cc(OC)ccc1NC(=O)NC1CC[NH+](CC1)C(C)C
InChI:   InChI=1/C17H27N3O3/c1-12(2)20-9-7-13(8-10-20)18-17(21)19-15-6-5-14(22-3)11-16(15)23-4/h5-6,11-13H,7-10H2,1-4H3,(H2,18,19,21)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.0013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.429 g/mol  logS: -2.60925  SlogP: 1.281  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0327533  Sterimol/B1: 2.32169  Sterimol/B2: 3.23544  Sterimol/B3: 4.7045
  Sterimol/B4: 6.94091  Sterimol/L: 19.8015 
 
 Surface and Volume Properties
  Accessible surface: 624.839  Positive charged surface: 505.213  Negative charged surface: 119.626  Volume: 332.875
  Hydrophobic surface: 506.776  Hydrophilic surface: 118.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs03191515
PUBCHEM-ZINC05041297