MMsINC Database Search


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MMsINC code: MMs00059627

Type: Tautomer
Formula: C₁₉H₂₄N₄+2

SMILES:

[NH+]1(CC[NH+](CC1)Cc1c2c([nH]c1)cccc2)Cc1cccnc1

InChI:

InChI=1/C19H22N4/c1-2-6-19-18(5-1)17(13-21-19)15-23-10-8-22(9-11-23)14-16-4-3-7-20-12-16/h1-7,12-13,21H,8-11,14-15H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9568 kcal/mol

Physical Properties
Molecular Weight: 308.429 g/mol	logS: -2.05394	SlogP: 0.5793	Reactive groups: 0

Topological Properties
Globularity: 0.0999639	Sterimol/B1: 2.35168	Sterimol/B2: 2.6298	Sterimol/B3: 5.01752
Sterimol/B4: 7.48221	Sterimol/L: 15.3796

Surface and Volume Properties
Accessible surface: 582.205	Positive charged surface: 430.903	Negative charged surface: 148.257	Volume: 326.75
Hydrophobic surface: 477.212	Hydrophilic surface: 104.993

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs00059626
ASINEX-ZINC00029075