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MMsINC code: MMs03460326

Type: Ionized
Formula: C₁₅H₂₀N₃O₄+

SMILES:

O(C)c1cc(ccc1)C1(CC[NH+](C)C)C(=O)NC(=O)NC1=O

InChI:

InChI=1/C15H19N3O4/c1-18(2)8-7-15(10-5-4-6-11(9-10)22-3)12(19)16-14(21)17-13(15)20/h4-6,9H,7-8H2,1-3H3,(H2,16,17,19,20,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.1537 kcal/mol

Physical Properties
Molecular Weight: 306.342 g/mol	logS: -2.23193	SlogP: -1.1664	Reactive groups: 0

Topological Properties
Globularity: 0.0821529	Sterimol/B1: 3.1383	Sterimol/B2: 3.35657	Sterimol/B3: 5.0945
Sterimol/B4: 7.87726	Sterimol/L: 15.7047

Surface and Volume Properties
Accessible surface: 535.47	Positive charged surface: 379.589	Negative charged surface: 155.881	Volume: 291.125
Hydrophobic surface: 313.832	Hydrophilic surface: 221.638

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03460325
PUBCHEM-ZINC05957486