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MMsINC code: MMs01066131

Type: Ionized
Formula: C₂₄H₂₈N₃O₄+

SMILES:

o1c(nc(COc2ccccc2)c1C)-c1ccc(cc1)C(=O)NCC[NH+]1CCOCC1

InChI:

InChI=1/C24H27N3O4/c1-18-22(17-30-21-5-3-2-4-6-21)26-24(31-18)20-9-7-19(8-10-20)23(28)25-11-12-27-13-15-29-16-14-27/h2-10H,11-17H2,1H3,(H,25,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.326 kcal/mol

Physical Properties
Molecular Weight: 422.505 g/mol	logS: -5.48077	SlogP: 2.14032	Reactive groups: 0

Topological Properties
Globularity: 0.0177919	Sterimol/B1: 2.31731	Sterimol/B2: 2.5957	Sterimol/B3: 4.34045
Sterimol/B4: 7.50977	Sterimol/L: 24.9966

Surface and Volume Properties
Accessible surface: 770.957	Positive charged surface: 538.328	Negative charged surface: 232.629	Volume: 419
Hydrophobic surface: 657.396	Hydrophilic surface: 113.561

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

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Parent related molecule:

MMs01066130
CHEMDIV-ZINC06940984