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MMsINC code: MMs02067090

Type: Ionized
Formula: C₁₇H₂₆N₃O₃+

SMILES:

O=C(Nc1ccccc1CC)CC([NH+]1CC[NH+](CC1)C)C(=O)[O-]

InChI:

InChI=1/C17H25N3O3/c1-3-13-6-4-5-7-14(13)18-16(21)12-15(17(22)23)20-10-8-19(2)9-11-20/h4-7,15H,3,8-12H2,1-2H3,(H,18,21)(H,22,23)/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1439 kcal/mol

Physical Properties
Molecular Weight: 320.413 g/mol	logS: -2.29671	SlogP: -2.89073	Reactive groups: 0

Topological Properties
Globularity: 0.0898605	Sterimol/B1: 2.51244	Sterimol/B2: 3.86345	Sterimol/B3: 5.72999
Sterimol/B4: 6.86569	Sterimol/L: 15.6083

Surface and Volume Properties
Accessible surface: 584.736	Positive charged surface: 419.191	Negative charged surface: 165.545	Volume: 326.375
Hydrophobic surface: 427.929	Hydrophilic surface: 156.807

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

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:

MMs02067089
IFLAB-ZINC04939505