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MMsINC code: MMs00472590

Type: Ionized
Formula: C₁₅H₂₁N₂O₃-

SMILES:

O=C([O-])C(NC(=O)Nc1ccc(cc1C)C)C(CC)C

InChI:

InChI=1/C15H22N2O3/c1-5-10(3)13(14(18)19)17-15(20)16-12-7-6-9(2)8-11(12)4/h6-8,10,13H,5H2,1-4H3,(H,18,19)(H2,16,17,20)/p-1/t10-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.0688 kcal/mol

Physical Properties
Molecular Weight: 277.344 g/mol	logS: -3.56484	SlogP: 1.58954	Reactive groups: 0

Topological Properties
Globularity: 0.0773827	Sterimol/B1: 2.52952	Sterimol/B2: 2.65789	Sterimol/B3: 4.71093
Sterimol/B4: 7.29809	Sterimol/L: 14.7926

Surface and Volume Properties
Accessible surface: 536.895	Positive charged surface: 322.136	Negative charged surface: 214.759	Volume: 283.875
Hydrophobic surface: 388.525	Hydrophilic surface: 148.37

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

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:

MMs00472589
AURORAFEINCHEMIE-ZINC05164124