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MMsINC code: MMs02023382

Type: Ionized
Formula: C₁₇H₂₂N₃O₂+

SMILES:

O=C(C(=O)NCCC[NH+]1CCCC1)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C17H21N3O2/c21-16(14-12-19-15-7-2-1-6-13(14)15)17(22)18-8-5-11-20-9-3-4-10-20/h1-2,6-7,12,19H,3-5,8-11H2,(H,18,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2503 kcal/mol

Physical Properties
Molecular Weight: 300.382 g/mol	logS: -2.77991	SlogP: 0.5356	Reactive groups: 0

Topological Properties
Globularity: 0.0459738	Sterimol/B1: 2.10108	Sterimol/B2: 2.47108	Sterimol/B3: 4.93769
Sterimol/B4: 5.15247	Sterimol/L: 19.3467

Surface and Volume Properties
Accessible surface: 586.924	Positive charged surface: 413.059	Negative charged surface: 168.444	Volume: 303.875
Hydrophobic surface: 436.808	Hydrophilic surface: 150.116

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:

MMs02023381
IFLAB-ZINC04163324