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MMsINC code: MMs00202766

Type: Ionized
Formula: C₁₆H₁₉N₂O₃-

SMILES:

O=C(NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-])C(C)(C)C

InChI:

InChI=1/C16H20N2O3/c1-16(2,3)15(21)18-13(14(19)20)8-10-9-17-12-7-5-4-6-11(10)12/h4-7,9,13,17H,8H2,1-3H3,(H,18,21)(H,19,20)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8231 kcal/mol

Physical Properties
Molecular Weight: 287.339 g/mol	logS: -2.75134	SlogP: 0.99117	Reactive groups: 0

Topological Properties
Globularity: 0.305747	Sterimol/B1: 2.42778	Sterimol/B2: 2.53871	Sterimol/B3: 5.66478
Sterimol/B4: 8.76711	Sterimol/L: 11.4097

Surface and Volume Properties
Accessible surface: 498.591	Positive charged surface: 299.018	Negative charged surface: 196.778	Volume: 282.875
Hydrophobic surface: 317.131	Hydrophilic surface: 181.46

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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:

MMs00202765
ASINEX-ZINC00873437