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MMsINC code: MMs00472912

Type: Ionized
Formula: C₁₅H₂₁N₂O₃-

SMILES:

O=C([O-])C(NC(=O)NC(C)c1ccccc1)C(CC)C

InChI:

InChI=1/C15H22N2O3/c1-4-10(2)13(14(18)19)17-15(20)16-11(3)12-8-6-5-7-9-12/h5-11,13H,4H2,1-3H3,(H,18,19)(H2,16,17,20)/p-1/t10-,11-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.9549 kcal/mol

Physical Properties
Molecular Weight: 277.344 g/mol	logS: -3.2017	SlogP: 1.3069	Reactive groups: 1

Topological Properties
Globularity: 0.104515	Sterimol/B1: 2.72854	Sterimol/B2: 3.72623	Sterimol/B3: 3.9843
Sterimol/B4: 7.03137	Sterimol/L: 15.4054

Surface and Volume Properties
Accessible surface: 539.771	Positive charged surface: 321.815	Negative charged surface: 217.956	Volume: 281
Hydrophobic surface: 365.172	Hydrophilic surface: 174.599

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

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:

MMs00472911
AURORAFEINCHEMIE-ZINC05215474