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MMsINC code: MMs03372585

Type: Ionized
Formula: C₂₁H₂₀N₅O₂+

SMILES:

O1c2c(OC1)cc1nc(N3CC[NH+](CC3)Cc3ccncc3)c(cc1c2)C#N

InChI:

InChI=1/C21H19N5O2/c22-12-17-9-16-10-19-20(28-14-27-19)11-18(16)24-21(17)26-7-5-25(6-8-26)13-15-1-3-23-4-2-15/h1-4,9-11H,5-8,13-14H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.848 kcal/mol

Physical Properties
Molecular Weight: 374.424 g/mol	logS: -3.05022	SlogP: 1.40168	Reactive groups: 0

Topological Properties
Globularity: 0.0361905	Sterimol/B1: 2.98215	Sterimol/B2: 3.99925	Sterimol/B3: 4.37998
Sterimol/B4: 4.82491	Sterimol/L: 19.4356

Surface and Volume Properties
Accessible surface: 622.094	Positive charged surface: 451.789	Negative charged surface: 165.113	Volume: 354.75
Hydrophobic surface: 446.647	Hydrophilic surface: 175.447

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Parent related molecule:

MMs03372584
PUBCHEM-ZINC05757329