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ENAMINE-ZINC03233055

 MMsINC code: MMs01320153
Type: Neutral
Formula: C17H20N5O3+
SMILES:   O1c2cc(NC(=O)C[NH+]3CCN(CC3)c3ncccn3)ccc2OC1
InChI:   InChI=1/C17H19N5O3/c23-16(20-13-2-3-14-15(10-13)25-12-24-14)11-21-6-8-22(9-7-21)17-18-4-1-5-19-17/h1-5,10H,6-9,11-12H2,(H,20,23)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.5274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.379 g/mol  logS: -2.79076  SlogP: -0.4511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0457521  Sterimol/B1: 2.65881  Sterimol/B2: 3.32563  Sterimol/B3: 4.57345
  Sterimol/B4: 5.12638  Sterimol/L: 19.4895 
 
 Surface and Volume Properties
  Accessible surface: 600.914  Positive charged surface: 467.777  Negative charged surface: 133.137  Volume: 320.875
  Hydrophobic surface: 454.018  Hydrophilic surface: 146.896
 
 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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Ions/Tautomers related molecules


MMs01320154
ENAMINE-ZINC03233055