MMsINC Database Search


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MMsINC code: MMs00318750

Type: Ionized
Formula: C₁₆H₁₇N₂O₃-

SMILES:

O(CCCC)c1ccc(Nc2ncccc2C(=O)[O-])cc1

InChI:

InChI=1/C16H18N2O3/c1-2-3-11-21-13-8-6-12(7-9-13)18-15-14(16(19)20)5-4-10-17-15/h4-10H,2-3,11H2,1H3,(H,17,18)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.513 kcal/mol

Physical Properties
Molecular Weight: 285.323 g/mol	logS: -3.38275	SlogP: 2.3676	Reactive groups: 0

Topological Properties
Globularity: 0.00736967	Sterimol/B1: 2.37574	Sterimol/B2: 2.39071	Sterimol/B3: 4.48365
Sterimol/B4: 4.93675	Sterimol/L: 18.3121

Surface and Volume Properties
Accessible surface: 550.715	Positive charged surface: 351.644	Negative charged surface: 199.072	Volume: 281.875
Hydrophobic surface: 430.146	Hydrophilic surface: 120.569

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

search links for this molecule:

Parent related molecule:

MMs00318749
ASINEX-ZINC04217816