MMsINC Database Search


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MMsINC code: MMs01989740

Type: Neutral
Formula: C₁₉H₁₈N₂O₄

SMILES:

OC(=O)c1ccc(cc1)C(=O)N1CCN(CC1)C(=O)c1ccccc1

InChI:

InChI=1/C19H18N2O4/c22-17(14-4-2-1-3-5-14)20-10-12-21(13-11-20)18(23)15-6-8-16(9-7-15)19(24)25/h1-9H,10-13H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.903 kcal/mol

Physical Properties
Molecular Weight: 338.363 g/mol	logS: -3.37774	SlogP: 1.983	Reactive groups: 0

Topological Properties
Globularity: 0.073388	Sterimol/B1: 2.51039	Sterimol/B2: 3.27714	Sterimol/B3: 3.37144
Sterimol/B4: 8.34707	Sterimol/L: 15.6104

Surface and Volume Properties
Accessible surface: 572.005	Positive charged surface: 346.525	Negative charged surface: 225.48	Volume: 312.875
Hydrophobic surface: 409.39	Hydrophilic surface: 162.615

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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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Ions/Tautomers related molecules

MMs01989741
IFLAB-ZINC02456513