MMsINC Database Search


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MMsINC code: MMs01739121

Type: Neutral
Formula: C₁₉H₂₃N₄+

SMILES:

[nH+]1c2c([nH]c1C)cc(\N=C\c1ccc(N(CC)CC)cc1)cc2

InChI:

InChI=1/C19H22N4/c1-4-23(5-2)17-9-6-15(7-10-17)13-20-16-8-11-18-19(12-16)22-14(3)21-18/h6-13H,4-5H2,1-3H3,(H,21,22)/p+1/b20-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.716 kcal/mol

Physical Properties
Molecular Weight: 307.421 g/mol	logS: -4.27905	SlogP: 3.88722	Reactive groups: 0

Topological Properties
Globularity: 0.0354019	Sterimol/B1: 2.19701	Sterimol/B2: 3.41143	Sterimol/B3: 3.52184
Sterimol/B4: 6.55802	Sterimol/L: 19.2124

Surface and Volume Properties
Accessible surface: 619.145	Positive charged surface: 438.439	Negative charged surface: 180.706	Volume: 330.25
Hydrophobic surface: 469.36	Hydrophilic surface: 149.785

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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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Ions/Tautomers related molecules

MMs01739123
IBS-ZINC00494165