MMsINC Database Search


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MMsINC code: MMs03033304

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6942 kcal/mol

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

Topological Properties
Globularity: 0.0251028	Sterimol/B1: 2.69525	Sterimol/B2: 3.53384	Sterimol/B3: 3.6357
Sterimol/B4: 4.88997	Sterimol/L: 23.7314

Surface and Volume Properties
Accessible surface: 673.839	Positive charged surface: 449.185	Negative charged surface: 224.655	Volume: 346
Hydrophobic surface: 503.656	Hydrophilic surface: 170.183

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:

MMs03033303
PUBCHEM-ZINC03647822