MMsINC Database Search


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MMsINC code: MMs00818246

Type: Ionized
Formula: C₁₉H₂₁N₄O₄+

SMILES:

O=[N+]([O-])c1ccccc1\C=C\C[NH+]1CCN(CC1)c1ccc([N+](=O)[O-])c
c1

InChI:

InChI=1/C19H20N4O4/c24-22(25)18-9-7-17(8-10-18)21-14-12-20(13-15-21)11-3-5-16-4-1-2-6-19(16)23(26)27/h1-10H,11-15H2/p+1/b5-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.443 kcal/mol

Physical Properties
Molecular Weight: 369.401 g/mol	logS: -5.18881	SlogP: 1.9213	Reactive groups: 0

Topological Properties
Globularity: 0.0356837	Sterimol/B1: 2.53683	Sterimol/B2: 2.77286	Sterimol/B3: 4.09201
Sterimol/B4: 7.17009	Sterimol/L: 19.9641

Surface and Volume Properties
Accessible surface: 637.415	Positive charged surface: 355.937	Negative charged surface: 281.478	Volume: 346
Hydrophobic surface: 443.617	Hydrophilic surface: 193.798

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs00818245
CHEMBRIDGE-ZINC04980924