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MMsINC code: MMs01971859

Type: Ionized
Formula: C₁₆H₂₁N₄O₂+

SMILES:

O=C(Nc1c2c(nccc2)ccc1)C(=O)NCCC[NH+](C)C

InChI:

InChI=1/C16H20N4O2/c1-20(2)11-5-10-18-15(21)16(22)19-14-8-3-7-13-12(14)6-4-9-17-13/h3-4,6-9H,5,10-11H2,1-2H3,(H,18,21)(H,19,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7505 kcal/mol

Physical Properties
Molecular Weight: 301.37 g/mol	logS: -2.42335	SlogP: -0.1759	Reactive groups: 0

Topological Properties
Globularity: 0.0328841	Sterimol/B1: 2.27791	Sterimol/B2: 3.40542	Sterimol/B3: 4.47997
Sterimol/B4: 6.32522	Sterimol/L: 17.5852

Surface and Volume Properties
Accessible surface: 583.102	Positive charged surface: 432.638	Negative charged surface: 144.781	Volume: 300.125
Hydrophobic surface: 414.323	Hydrophilic surface: 168.779

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs01971858
IBS-ZINC06764458