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ENAMINE-ZINC03360557

 MMsINC code: MMs01395621
Type: Neutral
Formula: C22H24N5O3+
SMILES:   O(C)c1ccccc1Cn1c2c([nH+]c1-c1cccnc1)N(CCCC)C(=O)NC2=O
InChI:   InChI=1/C22H23N5O3/c1-3-4-12-26-20-18(21(28)25-22(26)29)27(14-16-8-5-6-10-17(16)30-2)19(24-20)15-9-7-11-23-13-15/h5-11,13H,3-4,12,14H2,1-2H3,(H,25,28,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.5607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.466 g/mol  logS: -5.05993  SlogP: 3.1574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104168  Sterimol/B1: 3.40677  Sterimol/B2: 4.05839  Sterimol/B3: 4.34741
  Sterimol/B4: 7.71778  Sterimol/L: 16.2611 
 
 Surface and Volume Properties
  Accessible surface: 646.997  Positive charged surface: 467.894  Negative charged surface: 179.103  Volume: 390
  Hydrophobic surface: 476.311  Hydrophilic surface: 170.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 3
  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


MMs01395622
ENAMINE-ZINC03360557