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MMsINC code: MMs01022356

Type: Ionized
Formula: C₂₀H₂₅N₄O₂+

SMILES:

O=C1N(c2c(-n3c1ccc3)cccc2)CC(=O)NCCC[NH+]1CCCC1

InChI:

InChI=1/C20H24N4O2/c25-19(21-10-6-13-22-11-3-4-12-22)15-24-17-8-2-1-7-16(17)23-14-5-9-18(23)20(24)26/h1-2,5,7-9,14H,3-4,6,10-13,15H2,(H,21,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4927 kcal/mol

Physical Properties
Molecular Weight: 353.446 g/mol	logS: -2.71761	SlogP: 0.6225	Reactive groups: 0

Topological Properties
Globularity: 0.0402238	Sterimol/B1: 2.87684	Sterimol/B2: 3.15533	Sterimol/B3: 4.45389
Sterimol/B4: 8.06102	Sterimol/L: 18.2523

Surface and Volume Properties
Accessible surface: 633.772	Positive charged surface: 432.171	Negative charged surface: 201.6	Volume: 353.875
Hydrophobic surface: 513.004	Hydrophilic surface: 120.768

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:

MMs01022355
CHEMDIV-ZINC06782345