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MMsINC code: MMs03033302

Type: Ionized
Formula: C₁₉H₂₅N₂O₄+

SMILES:

O(CC(O)C[NH2+]CCc1ccc(O)cc1)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C19H24N2O4/c1-14(22)21-16-4-8-19(9-5-16)25-13-18(24)12-20-11-10-15-2-6-17(23)7-3-15/h2-9,18,20,23-24H,10-13H2,1H3,(H,21,22)/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6952 kcal/mol

Physical Properties
Molecular Weight: 345.419 g/mol	logS: -2.65214	SlogP: 0.89637	Reactive groups: 0

Topological Properties
Globularity: 0.0249372	Sterimol/B1: 2.69123	Sterimol/B2: 3.54013	Sterimol/B3: 3.62585
Sterimol/B4: 4.89144	Sterimol/L: 23.7407

Surface and Volume Properties
Accessible surface: 670.494	Positive charged surface: 448.121	Negative charged surface: 222.373	Volume: 347
Hydrophobic surface: 504.488	Hydrophilic surface: 166.006

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs03033301
PUBCHEM-ZINC03647820