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MMsINC code: MMs00500533

Type: Ionized
Formula: C₁₆H₂₇N₄O₃+

SMILES:

O=C1N(C)C(=O)CC1N1CCC([NH+]2CCCCC2)(CC1)C(=O)N

InChI:

InChI=1/C16H26N4O3/c1-18-13(21)11-12(14(18)22)19-9-5-16(6-10-19,15(17)23)20-7-3-2-4-8-20/h12H,2-11H2,1H3,(H2,17,23)/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.0206 kcal/mol

Physical Properties
Molecular Weight: 323.417 g/mol	logS: -1.43167	SlogP: -1.8676	Reactive groups: 0

Topological Properties
Globularity: 0.136651	Sterimol/B1: 2.55298	Sterimol/B2: 4.00884	Sterimol/B3: 5.22139
Sterimol/B4: 5.38191	Sterimol/L: 15.4138

Surface and Volume Properties
Accessible surface: 541.742	Positive charged surface: 416.366	Negative charged surface: 125.376	Volume: 317.75
Hydrophobic surface: 382.43	Hydrophilic surface: 159.312

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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:

MMs00500532
CHEMBLOCK-ZINC00127736