MMsINC Database Search


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MMsINC code: MMs00453467

Type: Ionized
Formula: C₁₄H₁₉N₂O₃-

SMILES:

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

InChI:

InChI=1/C14H20N2O3/c1-9(2)12(13(17)18)16-14(19)15-10(3)11-7-5-4-6-8-11/h4-10,12H,1-3H3,(H,17,18)(H2,15,16,19)/p-1/t10-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.2478 kcal/mol

Physical Properties
Molecular Weight: 263.317 g/mol	logS: -2.68648	SlogP: 0.9168	Reactive groups: 1

Topological Properties
Globularity: 0.149493	Sterimol/B1: 1.97379	Sterimol/B2: 3.91747	Sterimol/B3: 5.09611
Sterimol/B4: 6.37984	Sterimol/L: 13.8933

Surface and Volume Properties
Accessible surface: 514.102	Positive charged surface: 302.253	Negative charged surface: 211.849	Volume: 265.5
Hydrophobic surface: 346.425	Hydrophilic surface: 167.677

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:

MMs00453466
AURORAFEINCHEMIE-ZINC02431918