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MMsINC code: MMs03546241

Type: Ionized
Formula: C₁₆H₂₂N₃O₃+

SMILES:

O1CC[NH2+]CC1CC(=O)NC(=O)NC1CCc2c1cccc2

InChI:

InChI=1/C16H21N3O3/c20-15(9-12-10-17-7-8-22-12)19-16(21)18-14-6-5-11-3-1-2-4-13(11)14/h1-4,12,14,17H,5-10H2,(H2,18,19,20,21)/p+1/t12-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.9024 kcal/mol

Physical Properties
Molecular Weight: 304.37 g/mol	logS: -2.06113	SlogP: -0.05253	Reactive groups: 0

Topological Properties
Globularity: 0.0475232	Sterimol/B1: 2.48155	Sterimol/B2: 2.94982	Sterimol/B3: 3.24118
Sterimol/B4: 7.9166	Sterimol/L: 14.9615

Surface and Volume Properties
Accessible surface: 558.561	Positive charged surface: 401.556	Negative charged surface: 157.004	Volume: 295.125
Hydrophobic surface: 414.188	Hydrophilic surface: 144.373

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs03546240
PUBCHEM-ZINC06117257