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CHEMDIV-ZINC03908344

 MMsINC code: MMs00920150
Type: Ionized
Formula: C18H24N3O5+
SMILES:   o1nc(cc1-c1cc(OC)ccc1OC)C(=O)NCC[NH+]1CCOCC1
InChI:   InChI=1/C18H23N3O5/c1-23-13-3-4-16(24-2)14(11-13)17-12-15(20-26-17)18(22)19-5-6-21-7-9-25-10-8-21/h3-4,11-12H,5-10H2,1-2H3,(H,19,22)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.2738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.406 g/mol  logS: -2.9912  SlogP: 0.0037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0267713  Sterimol/B1: 2.57831  Sterimol/B2: 3.7211  Sterimol/B3: 3.73177
  Sterimol/B4: 9.19034  Sterimol/L: 19.2985 
 
 Surface and Volume Properties
  Accessible surface: 659.313  Positive charged surface: 524.094  Negative charged surface: 135.219  Volume: 347.125
  Hydrophobic surface: 531.687  Hydrophilic surface: 127.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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:


MMs00920149
CHEMDIV-ZINC03908344