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PUBCHEM-ZINC05932365

MMsINC code: MMs03450421

Type: Tautomer
Formula: C₂₂H₂₁N₄O₃+

SMILES:

O=C1/C(=C(\O)/c2ccccc2)/C(N(CCC[n+]2cc[nH]c2)C1=O)c1ncccc1

InChI:

InChI=1/C22H20N4O3/c27-20(16-7-2-1-3-8-16)18-19(17-9-4-5-10-24-17)26(22(29)21(18)28)13-6-12-25-14-11-23-15-25/h1-5,7-11,14-15,19H,6,12-13H2,(H,27,28)/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.511 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 389.435 g/mol	logS: -3.22733	SlogP: 2.5711	Reactive groups: 1

Topological Properties
Globularity: 0.108371	Sterimol/B1: 2.39202	Sterimol/B2: 3.98343	Sterimol/B3: 4.33601
Sterimol/B4: 9.45141	Sterimol/L: 17.4831

Surface and Volume Properties
Accessible surface: 659.128	Positive charged surface: 462.394	Negative charged surface: 196.734	Volume: 370.25
Hydrophobic surface: 460.438	Hydrophilic surface: 198.69

Pharmacophoric Properties
Hydrogen bond donors: 2	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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Parent related molecule:

MMs03450420
PUBCHEM-ZINC05932365