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PUBCHEM-ZINC05844535

 MMsINC code: MMs03412776
Type: Neutral
Formula: C20H24N5O3+
SMILES:   O=C1N(c2ccc(cc2)C)C(=O)NC(=O)C1/C(=N/CCC[n+]1cc[nH]c1)/CC
InChI:   InChI=1/C20H23N5O3/c1-3-16(22-9-4-11-24-12-10-21-13-24)17-18(26)23-20(28)25(19(17)27)15-7-5-14(2)6-8-15/h5-8,10,12-13,17H,3-4,9,11H2,1-2H3,(H,23,26,28)/p+1/b22-16+/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.3061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.444 g/mol  logS: -3.58126  SlogP: 2.01732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121104  Sterimol/B1: 2.23306  Sterimol/B2: 2.37055  Sterimol/B3: 6.31518
  Sterimol/B4: 10.5037  Sterimol/L: 16.0313 
 
 Surface and Volume Properties
  Accessible surface: 669.766  Positive charged surface: 474.369  Negative charged surface: 195.397  Volume: 365
  Hydrophobic surface: 419.915  Hydrophilic surface: 249.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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


MMs03412777
PUBCHEM-ZINC05844535