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MMsINC code: MMs02067197

Type: Ionized
Formula: C₁₇H₂₆N₃O₃+

SMILES:

O=C(Nc1cccc(C)c1C)CC([NH+]1CC[NH+](CC1)C)C(=O)[O-]

InChI:

InChI=1/C17H25N3O3/c1-12-5-4-6-14(13(12)2)18-16(21)11-15(17(22)23)20-9-7-19(3)8-10-20/h4-6,15H,7-11H2,1-3H3,(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)=94.6013 kcal/mol

Physical Properties
Molecular Weight: 320.413 g/mol	logS: -2.25541	SlogP: -2.83626	Reactive groups: 0

Topological Properties
Globularity: 0.0674817	Sterimol/B1: 3.69484	Sterimol/B2: 3.88604	Sterimol/B3: 4.25192
Sterimol/B4: 5.83883	Sterimol/L: 16.4859

Surface and Volume Properties
Accessible surface: 583.535	Positive charged surface: 420.834	Negative charged surface: 162.701	Volume: 323.25
Hydrophobic surface: 444.551	Hydrophilic surface: 138.984

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:

MMs02067196
IFLAB-ZINC04939626