MMsINC Database Search


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MMsINC code: MMs01014317

Type: Ionized
Formula: C₁₇H₁₈N₃O₅-

SMILES:

O=C1N(CC(=O)N2C1CCCC2)CC(=O)Nc1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C17H19N3O5/c21-14(18-12-6-4-11(5-7-12)17(24)25)9-19-10-15(22)20-8-2-1-3-13(20)16(19)23/h4-7,13H,1-3,8-10H2,(H,18,21)(H,24,25)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1724 kcal/mol

Physical Properties
Molecular Weight: 344.347 g/mol	logS: -2.85297	SlogP: -0.7881	Reactive groups: 0

Topological Properties
Globularity: 0.0414294	Sterimol/B1: 2.74767	Sterimol/B2: 4.0427	Sterimol/B3: 4.08999
Sterimol/B4: 5.22665	Sterimol/L: 17.6286

Surface and Volume Properties
Accessible surface: 569.93	Positive charged surface: 343.414	Negative charged surface: 226.515	Volume: 310.5
Hydrophobic surface: 369.9	Hydrophilic surface: 200.03

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
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:

MMs01014316
CHEMDIV-ZINC06751354