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MMsINC code: MMs02273733

Type: Ionized
Formula: C₁₈H₂₁N₄O₄+

SMILES:

O=C(Nc1ccccc1)c1cccc(C(=O)NCC[NH+](C)C)c1[N+](=O)[O-]

InChI:

InChI=1/C18H20N4O4/c1-21(2)12-11-19-17(23)14-9-6-10-15(16(14)22(25)26)18(24)20-13-7-4-3-5-8-13/h3-10H,11-12H2,1-2H3,(H,19,23)(H,20,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2692 kcal/mol

Physical Properties
Molecular Weight: 357.39 g/mol	logS: -4.16473	SlogP: 0.7214	Reactive groups: 0

Topological Properties
Globularity: 0.0454167	Sterimol/B1: 2.22554	Sterimol/B2: 3.12496	Sterimol/B3: 5.1997
Sterimol/B4: 6.09653	Sterimol/L: 20.0475

Surface and Volume Properties
Accessible surface: 639.168	Positive charged surface: 404.201	Negative charged surface: 234.968	Volume: 341.25
Hydrophobic surface: 449.451	Hydrophilic surface: 189.717

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

MMs02273732
NCID-ZINC01627731