MMsINC Database Search


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MMsINC code: MMs00833618

Type: Neutral
Formula: C₁₉H₂₄N₄+2

SMILES:

[NH+]1(CC[NH+](CC1)Cc1ncccc1)Cc1c2c([nH]c1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7368 kcal/mol

Physical Properties
Molecular Weight: 308.429 g/mol	logS: -2.20686	SlogP: 0.5793	Reactive groups: 0

Topological Properties
Globularity: 0.0816633	Sterimol/B1: 2.47961	Sterimol/B2: 3.20294	Sterimol/B3: 3.87723
Sterimol/B4: 7.23602	Sterimol/L: 16.677

Surface and Volume Properties
Accessible surface: 583.44	Positive charged surface: 427.189	Negative charged surface: 152.954	Volume: 327
Hydrophobic surface: 500.859	Hydrophilic surface: 82.581

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

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Ions/Tautomers related molecules

MMs00833620
CHEMDIV-ZINC00115860