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MMsINC code: MMs02909401

Type: Ionized
Formula: C₂₀H₂₄N₃O₅+

SMILES:

Oc1ccc([N+](=O)[O-])cc1\C=N\c1ccc(cc1)C(OCC[NH+](CC)CC)=O

InChI:

InChI=1/C20H23N3O5/c1-3-22(4-2)11-12-28-20(25)15-5-7-17(8-6-15)21-14-16-13-18(23(26)27)9-10-19(16)24/h5-10,13-14,24H,3-4,11-12H2,1-2H3/p+1/b21-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2664 kcal/mol

Physical Properties
Molecular Weight: 386.428 g/mol	logS: -4.64755	SlogP: 2.1325	Reactive groups: 0

Topological Properties
Globularity: 0.0707503	Sterimol/B1: 3.28949	Sterimol/B2: 4.05341	Sterimol/B3: 5.99414
Sterimol/B4: 6.46108	Sterimol/L: 19.4996

Surface and Volume Properties
Accessible surface: 682.343	Positive charged surface: 404.502	Negative charged surface: 277.841	Volume: 370.5
Hydrophobic surface: 464.472	Hydrophilic surface: 217.871

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs02909400
PUBCHEM-ZINC02678791