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PUBCHEM-ZINC05846336

 MMsINC code: MMs03413799
Type: Neutral
Formula: C22H24N5O3+
SMILES:   O=C1/C(=C(\O)/c2[n+]3c([nH]c2C)cccc3)/C(N(CCN(C)C)C1=O)c1ccc
nc1
InChI:   InChI=1/C22H23N5O3/c1-14-18(26-10-5-4-8-16(26)24-14)20(28)17-19(15-7-6-9-23-13-15)27(12-11-25(2)3)22(30)21(17)29/h4-10,13,19H,11-12H2,1-3H3,(H,28,29)/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.466 g/mol  logS: -3.16668  SlogP: 1.53562  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.121736  Sterimol/B1: 2.06419  Sterimol/B2: 3.31337  Sterimol/B3: 5.42838
  Sterimol/B4: 8.7822  Sterimol/L: 16.7841 
 
 Surface and Volume Properties
  Accessible surface: 639.353  Positive charged surface: 453.352  Negative charged surface: 186.001  Volume: 384.625
  Hydrophobic surface: 487.256  Hydrophilic surface: 152.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs03413800
PUBCHEM-ZINC05846336


MMs03413801
PUBCHEM-ZINC05846336