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MMsINC code: MMs02501263

Type: Ionized
Formula: C₁₉H₂₃N₄O₄+

SMILES:

OCC[NH+](CCNc1c2c(nc3c1cccc3)cccc2[N+](=O)[O-])CCO

InChI:

InChI=1/C19H22N4O4/c24-12-10-22(11-13-25)9-8-20-19-14-4-1-2-5-15(14)21-16-6-3-7-17(18(16)19)23(26)27/h1-7,24-25H,8-13H2,(H,20,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.563 kcal/mol

Physical Properties
Molecular Weight: 371.417 g/mol	logS: -3.87521	SlogP: 0.5776	Reactive groups: 0

Topological Properties
Globularity: 0.118426	Sterimol/B1: 2.53625	Sterimol/B2: 3.84958	Sterimol/B3: 4.48542
Sterimol/B4: 9.89437	Sterimol/L: 14.2127

Surface and Volume Properties
Accessible surface: 566.071	Positive charged surface: 394.617	Negative charged surface: 162.244	Volume: 349.75
Hydrophobic surface: 442.27	Hydrophilic surface: 123.801

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs02501262
NCID-ZINC05812036