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MMsINC code: MMs02402115

Type: Ionized
Formula: C₁₉H₂₄N₃O₃+

SMILES:

Oc1ccc(N=Nc2ccc(cc2)C(OCC[NH+](CC)CC)=O)cc1

InChI:

InChI=1/C19H23N3O3/c1-3-22(4-2)13-14-25-19(24)15-5-7-16(8-6-15)20-21-17-9-11-18(23)12-10-17/h5-12,23H,3-4,13-14H2,1-2H3/p+1/b21-20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9763 kcal/mol

Physical Properties
Molecular Weight: 342.419 g/mol	logS: -3.82538	SlogP: 2.8891	Reactive groups: 0

Topological Properties
Globularity: 0.0497513	Sterimol/B1: 2.57075	Sterimol/B2: 4.69989	Sterimol/B3: 5.24423
Sterimol/B4: 6.20657	Sterimol/L: 18.9446

Surface and Volume Properties
Accessible surface: 644.675	Positive charged surface: 411.234	Negative charged surface: 233.441	Volume: 347.625
Hydrophobic surface: 503.958	Hydrophilic surface: 140.717

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs02402114
NCID-ZINC04769351