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MMsINC code: MMs03460557

Type: Ionized
Formula: C₁₆H₁₉N₄O+

SMILES:

O=C(NCC[NH+](C)C)c1nccc2c1[nH]c1c2cccc1

InChI:

InChI=1/C16H18N4O/c1-20(2)10-9-18-16(21)15-14-12(7-8-17-15)11-5-3-4-6-13(11)19-14/h3-8,19H,9-10H2,1-2H3,(H,18,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1203 kcal/mol

Physical Properties
Molecular Weight: 283.355 g/mol	logS: -2.43587	SlogP: 0.5904	Reactive groups: 0

Topological Properties
Globularity: 0.0146442	Sterimol/B1: 2.43976	Sterimol/B2: 3.20579	Sterimol/B3: 3.63648
Sterimol/B4: 6.70012	Sterimol/L: 18.1441

Surface and Volume Properties
Accessible surface: 552.436	Positive charged surface: 403.567	Negative charged surface: 137.252	Volume: 285.75
Hydrophobic surface: 420.916	Hydrophilic surface: 131.52

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03460556
PUBCHEM-ZINC05957811