MMsINC Database Search


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MMsINC code: MMs01051066

Type: Neutral
Formula: C₁₉H₁₈N₂O₄

SMILES:

O=C1N(Cc2c1cccc2)CC(=O)Nc1ccccc1C(OCC)=O

InChI:

InChI=1/C19H18N2O4/c1-2-25-19(24)15-9-5-6-10-16(15)20-17(22)12-21-11-13-7-3-4-8-14(13)18(21)23/h3-10H,2,11-12H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4342 kcal/mol

Physical Properties
Molecular Weight: 338.363 g/mol	logS: -4.25279	SlogP: 2.7242	Reactive groups: 0

Topological Properties
Globularity: 0.0503395	Sterimol/B1: 2.48665	Sterimol/B2: 3.23379	Sterimol/B3: 4.44548
Sterimol/B4: 8.02298	Sterimol/L: 18.5159

Surface and Volume Properties
Accessible surface: 613.224	Positive charged surface: 388.532	Negative charged surface: 224.692	Volume: 319.375
Hydrophobic surface: 483.362	Hydrophilic surface: 129.862

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.