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MMsINC code: MMs01856223

Type: Ionized
Formula: C₁₄H₁₉N₂O₃-

SMILES:

O=C([O-])C(NC(=O)NCc1ccccc1)CC(C)C

InChI:

InChI=1/C14H20N2O3/c1-10(2)8-12(13(17)18)16-14(19)15-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,17,18)(H2,15,16,19)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.9577 kcal/mol

Physical Properties
Molecular Weight: 263.317 g/mol	logS: -3.18794	SlogP: 0.9168	Reactive groups: 1

Topological Properties
Globularity: 0.0973316	Sterimol/B1: 2.4556	Sterimol/B2: 2.71461	Sterimol/B3: 4.52167
Sterimol/B4: 7.14474	Sterimol/L: 14.9237

Surface and Volume Properties
Accessible surface: 526.235	Positive charged surface: 317.927	Negative charged surface: 208.308	Volume: 265.5
Hydrophobic surface: 355.56	Hydrophilic surface: 170.675

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:

MMs01856222
IBS-ZINC02414069