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MMsINC code: MMs01947497

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.9605 kcal/mol

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

Topological Properties
Globularity: 0.0974826	Sterimol/B1: 2.31668	Sterimol/B2: 3.62568	Sterimol/B3: 4.92734
Sterimol/B4: 5.97413	Sterimol/L: 14.9148

Surface and Volume Properties
Accessible surface: 526.13	Positive charged surface: 318.569	Negative charged surface: 207.561	Volume: 265.375
Hydrophobic surface: 354.262	Hydrophilic surface: 171.868

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:

MMs01947496
IBS-ZINC05450754