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MMsINC code: MMs02501262

Type: Neutral
Formula: C₁₉H₂₂N₄O₄

SMILES:

OCCN(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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=198.828 kcal/mol

Physical Properties
Molecular Weight: 370.409 g/mol	logS: -3.8996	SlogP: 1.9947	Reactive groups: 0

Topological Properties
Globularity: 0.132085	Sterimol/B1: 2.62525	Sterimol/B2: 2.67557	Sterimol/B3: 6.00501
Sterimol/B4: 9.5196	Sterimol/L: 14.1435

Surface and Volume Properties
Accessible surface: 595.85	Positive charged surface: 392.438	Negative charged surface: 194.747	Volume: 342.125
Hydrophobic surface: 426.183	Hydrophilic surface: 169.667

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs02501263
NCID-ZINC05812036