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MMsINC code: MMs02824414

Type: Ionized
Formula: C₁₇H₂₈N₃O₂+

SMILES:

O=C(NCC[NH+](CC)CC)c1ccc(NC(=O)CCC)cc1

InChI:

InChI=1/C17H27N3O2/c1-4-7-16(21)19-15-10-8-14(9-11-15)17(22)18-12-13-20(5-2)6-3/h8-11H,4-7,12-13H2,1-3H3,(H,18,22)(H,19,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1025 kcal/mol

Physical Properties
Molecular Weight: 306.43 g/mol	logS: -2.98537	SlogP: 1.0797	Reactive groups: 0

Topological Properties
Globularity: 0.0194844	Sterimol/B1: 3.2327	Sterimol/B2: 3.61568	Sterimol/B3: 4.20898
Sterimol/B4: 5.03701	Sterimol/L: 20.9402

Surface and Volume Properties
Accessible surface: 637.241	Positive charged surface: 460.621	Negative charged surface: 176.62	Volume: 333.875
Hydrophobic surface: 470.898	Hydrophilic surface: 166.343

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

search links for this molecule:

Parent related molecule:

MMs02824413
PUBCHEM-ZINC01846982