MMsINC Database Search


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MMsINC code: MMs00838782

Type: Ionized
Formula: C₁₉H₂₁N₄O+

SMILES:

O=C1NC(=Nc2c1cccc2)C[NH+]1CCN(CC1)c1ccccc1

InChI:

InChI=1/C19H20N4O/c24-19-16-8-4-5-9-17(16)20-18(21-19)14-22-10-12-23(13-11-22)15-6-2-1-3-7-15/h1-9H,10-14H2,(H,20,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7959 kcal/mol

Physical Properties
Molecular Weight: 321.404 g/mol	logS: -3.93554	SlogP: 0.8651	Reactive groups: 0

Topological Properties
Globularity: 0.0749558	Sterimol/B1: 3.42973	Sterimol/B2: 4.52385	Sterimol/B3: 4.64761
Sterimol/B4: 4.95268	Sterimol/L: 18.1215

Surface and Volume Properties
Accessible surface: 583.084	Positive charged surface: 394.81	Negative charged surface: 188.274	Volume: 322.625
Hydrophobic surface: 474.182	Hydrophilic surface: 108.902

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00838781
CHEMDIV-ZINC00202164