MMsINC Database Search


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MMsINC code: MMs00451834

Type: Ionized
Formula: C₁₄H₁₉N₂O₃-

SMILES:

O=C([O-])C(NC(=O)NC(CCc1ccccc1)C)C

InChI:

InChI=1/C14H20N2O3/c1-10(8-9-12-6-4-3-5-7-12)15-14(19)16-11(2)13(17)18/h3-7,10-11H,8-9H2,1-2H3,(H,17,18)(H2,15,16,19)/p-1/t10-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.8683 kcal/mol

Physical Properties
Molecular Weight: 263.317 g/mol	logS: -2.54618	SlogP: 0.44527	Reactive groups: 1

Topological Properties
Globularity: 0.0555906	Sterimol/B1: 2.30561	Sterimol/B2: 2.54914	Sterimol/B3: 4.11706
Sterimol/B4: 7.5695	Sterimol/L: 16.1336

Surface and Volume Properties
Accessible surface: 530.073	Positive charged surface: 312.934	Negative charged surface: 217.139	Volume: 265.75
Hydrophobic surface: 359.423	Hydrophilic surface: 170.65

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:

MMs00451833
AURORAFEINCHEMIE-ZINC02155852