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MMsINC code: MMs00783206

Type: Ionized
Formula: C₁₆H₂₄N₃O₅+

SMILES:

O1CC[NH+](CC1)CCCNC(=O)C(Oc1ccc([N+](=O)[O-])cc1)C

InChI:

InChI=1/C16H23N3O5/c1-13(24-15-5-3-14(4-6-15)19(21)22)16(20)17-7-2-8-18-9-11-23-12-10-18/h3-6,13H,2,7-12H2,1H3,(H,17,20)/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3308 kcal/mol

Physical Properties
Molecular Weight: 338.384 g/mol	logS: -3.09202	SlogP: -0.2165	Reactive groups: 0

Topological Properties
Globularity: 0.0426344	Sterimol/B1: 2.04138	Sterimol/B2: 3.7158	Sterimol/B3: 5.08362
Sterimol/B4: 5.29996	Sterimol/L: 20.568

Surface and Volume Properties
Accessible surface: 620.355	Positive charged surface: 417.845	Negative charged surface: 202.509	Volume: 322.75
Hydrophobic surface: 433.498	Hydrophilic surface: 186.857

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00783205
CHEMBRIDGE-ZINC04749340