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MMsINC code: MMs02137453

Type: Ionized
Formula: C₁₆H₂₅N₄O₃+

SMILES:

O1CCN(CC1)c1ncc(cc1)C(=O)NCC[NH+]1CCOCC1

InChI:

InChI=1/C16H24N4O3/c21-16(17-3-4-19-5-9-22-10-6-19)14-1-2-15(18-13-14)20-7-11-23-12-8-20/h1-2,13H,3-12H2,(H,17,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1197 kcal/mol

Physical Properties
Molecular Weight: 321.401 g/mol	logS: -0.968	SlogP: -1.4369	Reactive groups: 0

Topological Properties
Globularity: 0.0375525	Sterimol/B1: 2.46369	Sterimol/B2: 3.56484	Sterimol/B3: 3.73208
Sterimol/B4: 5.77806	Sterimol/L: 18.6296

Surface and Volume Properties
Accessible surface: 593.561	Positive charged surface: 507.651	Negative charged surface: 85.9096	Volume: 316.875
Hydrophobic surface: 473.434	Hydrophilic surface: 120.127

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

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Parent related molecule:

MMs02137452
MAYBRIDGE-ZINC00131638