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MMsINC code: MMs00784149

Type: Ionized
Formula: C₂₀H₂₂N₃O₆+

SMILES:

O1c2cc(ccc2OC1)C[NH+]1CCN(CC1)C(=O)c1cc([N+](=O)[O-])c(OC)cc
1

InChI:

InChI=1/C20H21N3O6/c1-27-17-5-3-15(11-16(17)23(25)26)20(24)22-8-6-21(7-9-22)12-14-2-4-18-19(10-14)29-13-28-18/h2-5,10-11H,6-9,12-13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.495 kcal/mol

Physical Properties
Molecular Weight: 400.411 g/mol	logS: -4.01097	SlogP: 1.1394	Reactive groups: 0

Topological Properties
Globularity: 0.0503048	Sterimol/B1: 2.15542	Sterimol/B2: 3.43225	Sterimol/B3: 4.68971
Sterimol/B4: 6.44154	Sterimol/L: 20.3107

Surface and Volume Properties
Accessible surface: 662.772	Positive charged surface: 442.943	Negative charged surface: 219.829	Volume: 364
Hydrophobic surface: 469.53	Hydrophilic surface: 193.242

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00784148
CHEMBRIDGE-ZINC04754413