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MMsINC code: MMs00705946

Type: Ionized
Formula: C₁₆H₂₄N₃O₄+

SMILES:

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

InChI:

InChI=1/C16H23N3O4/c1-4-19(5-2)11-10-17-14(20)15(21)18-13-8-6-12(7-9-13)16(22)23-3/h6-9H,4-5,10-11H2,1-3H3,(H,17,20)(H,18,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4438 kcal/mol

Physical Properties
Molecular Weight: 322.385 g/mol	logS: -2.66919	SlogP: -0.5474	Reactive groups: 0

Topological Properties
Globularity: 0.0174861	Sterimol/B1: 2.34993	Sterimol/B2: 3.22923	Sterimol/B3: 3.29347
Sterimol/B4: 6.09792	Sterimol/L: 20.6436

Surface and Volume Properties
Accessible surface: 625.445	Positive charged surface: 451.25	Negative charged surface: 174.195	Volume: 320.75
Hydrophobic surface: 432.336	Hydrophilic surface: 193.109

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs00705945
CHEMBRIDGE-ZINC02278658