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MMsINC code: MMs03259643

Type: Ionized
Formula: C₁₉H₂₆N₃O₅+

SMILES:

O(C)c1cc2c(NC(O)=C(C(=O)NCC[NH+]3CCCCC3)C2=O)cc1OC

InChI:

InChI=1/C19H25N3O5/c1-26-14-10-12-13(11-15(14)27-2)21-19(25)16(17(12)23)18(24)20-6-9-22-7-4-3-5-8-22/h10-11H,3-9H2,1-2H3,(H,20,24)(H2,21,23,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2346 kcal/mol

Physical Properties
Molecular Weight: 376.433 g/mol	logS: -2.78152	SlogP: 0.2666	Reactive groups: 1

Topological Properties
Globularity: 0.0217332	Sterimol/B1: 2.21868	Sterimol/B2: 3.28003	Sterimol/B3: 3.49681
Sterimol/B4: 8.99995	Sterimol/L: 20.7514

Surface and Volume Properties
Accessible surface: 659.479	Positive charged surface: 547.169	Negative charged surface: 112.311	Volume: 358
Hydrophobic surface: 501.123	Hydrophilic surface: 158.356

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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:

MMs03259642
PUBCHEM-ZINC05408754