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MMsINC code: MMs00453211

Type: Ionized
Formula: C₁₅H₂₁N₂O₃-

SMILES:

O=C([O-])C(NC(=O)NCc1ccc(cc1)C)CC(C)C

InChI:

InChI=1/C15H22N2O3/c1-10(2)8-13(14(18)19)17-15(20)16-9-12-6-4-11(3)5-7-12/h4-7,10,13H,8-9H2,1-3H3,(H,18,19)(H2,16,17,20)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.4269 kcal/mol

Physical Properties
Molecular Weight: 277.344 g/mol	logS: -3.66186	SlogP: 1.22522	Reactive groups: 1

Topological Properties
Globularity: 0.0839385	Sterimol/B1: 2.77218	Sterimol/B2: 4.18767	Sterimol/B3: 4.82864
Sterimol/B4: 5.40203	Sterimol/L: 15.9863

Surface and Volume Properties
Accessible surface: 558.51	Positive charged surface: 343.512	Negative charged surface: 214.998	Volume: 283
Hydrophobic surface: 386.748	Hydrophilic surface: 171.762

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

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Parent related molecule:

MMs00453210
AURORAFEINCHEMIE-ZINC02412802