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MMsINC code: MMs01073572

Type: Ionized
Formula: C₁₆H₂₀N₃O+

SMILES:

O=C(Nc1cc(nc2c1cccc2)C)C[NH+]1CCCC1

InChI:

InChI=1/C16H19N3O/c1-12-10-15(13-6-2-3-7-14(13)17-12)18-16(20)11-19-8-4-5-9-19/h2-3,6-7,10H,4-5,8-9,11H2,1H3,(H,17,18,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3196 kcal/mol

Physical Properties
Molecular Weight: 270.356 g/mol	logS: -2.91478	SlogP: 1.16042	Reactive groups: 0

Topological Properties
Globularity: 0.0474751	Sterimol/B1: 1.969	Sterimol/B2: 3.28058	Sterimol/B3: 3.76446
Sterimol/B4: 8.98536	Sterimol/L: 15.638

Surface and Volume Properties
Accessible surface: 533.926	Positive charged surface: 374.984	Negative charged surface: 153.176	Volume: 278.625
Hydrophobic surface: 458.307	Hydrophilic surface: 75.619

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:

MMs01073571
CHEMSTAR-ZINC00190810