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MMsINC code: MMs00557842

Type: Ionized
Formula: C₁₉H₂₂N₃O₄+

SMILES:

O(C)c1ccc(cc1)C(=O)c1cc([N+](=O)[O-])c(N2CC[NH+](CC2)C)cc1

InChI:

InChI=1/C19H21N3O4/c1-20-9-11-21(12-10-20)17-8-5-15(13-18(17)22(24)25)19(23)14-3-6-16(26-2)7-4-14/h3-8,13H,9-12H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.56 kcal/mol

Physical Properties
Molecular Weight: 356.402 g/mol	logS: -4.24805	SlogP: 1.1691	Reactive groups: 0

Topological Properties
Globularity: 0.0445261	Sterimol/B1: 3.20346	Sterimol/B2: 3.32147	Sterimol/B3: 4.21875
Sterimol/B4: 6.42054	Sterimol/L: 18.7286

Surface and Volume Properties
Accessible surface: 609.053	Positive charged surface: 427.647	Negative charged surface: 181.406	Volume: 341.75
Hydrophobic surface: 450.992	Hydrophilic surface: 158.061

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:

MMs00557841
CHEMBLOCK-ZINC04575472