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MMsINC code: MMs00875963

Type: Ionized
Formula: C₁₆H₂₃N₄O₂+

SMILES:

O=C1NN=C(c2c1cccc2)C(=O)NCCC[NH+](CC)CC

InChI:

InChI=1/C16H22N4O2/c1-3-20(4-2)11-7-10-17-16(22)14-12-8-5-6-9-13(12)15(21)19-18-14/h5-6,8-9H,3-4,7,10-11H2,1-2H3,(H,17,22)(H,19,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4596 kcal/mol

Physical Properties
Molecular Weight: 303.386 g/mol	logS: -3.09371	SlogP: -0.4349	Reactive groups: 0

Topological Properties
Globularity: 0.0794381	Sterimol/B1: 2.19629	Sterimol/B2: 3.5692	Sterimol/B3: 5.58296
Sterimol/B4: 6.32365	Sterimol/L: 17.2912

Surface and Volume Properties
Accessible surface: 583.089	Positive charged surface: 399.367	Negative charged surface: 183.722	Volume: 307.625
Hydrophobic surface: 385.516	Hydrophilic surface: 197.573

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

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Parent related molecule:

MMs00875962
CHEMDIV-ZINC02455916