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MMsINC code: MMs02117879

Type: Ionized
Formula: C₂₀H₂₄N₃O₄+

SMILES:

O(CCC[NH+]1CCN(CC1)c1ccc([N+](=O)[O-])cc1)c1ccc(cc1)C=O

InChI:

InChI=1/C20H23N3O4/c24-16-17-2-8-20(9-3-17)27-15-1-10-21-11-13-22(14-12-21)18-4-6-19(7-5-18)23(25)26/h2-9,16H,1,10-15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.415 kcal/mol

Physical Properties
Molecular Weight: 370.429 g/mol	logS: -4.17746	SlogP: 1.5813	Reactive groups: 1

Topological Properties
Globularity: 0.0324429	Sterimol/B1: 2.83545	Sterimol/B2: 3.04451	Sterimol/B3: 4.37642
Sterimol/B4: 5.2245	Sterimol/L: 23.2877

Surface and Volume Properties
Accessible surface: 664.931	Positive charged surface: 423.285	Negative charged surface: 241.646	Volume: 360.375
Hydrophobic surface: 481.379	Hydrophilic surface: 183.552

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02117878
KEYORGANICS-ZINC04038387