MMsINC Database Search


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MMsINC code: MMs01692531

Type: Neutral
Formula: C₂₀H₁₈N₂O₄

SMILES:

O=C1NC(=Cc2c1cccc2)C(OCC(=O)Nc1cc(C)c(cc1)C)=O

InChI:

InChI=1/C20H18N2O4/c1-12-7-8-15(9-13(12)2)21-18(23)11-26-20(25)17-10-14-5-3-4-6-16(14)19(24)22-17/h3-10H,11H2,1-2H3,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8928 kcal/mol

Physical Properties
Molecular Weight: 350.374 g/mol	logS: -5.57722	SlogP: 2.56964	Reactive groups: 0

Topological Properties
Globularity: 0.0119365	Sterimol/B1: 2.69463	Sterimol/B2: 2.72248	Sterimol/B3: 3.39756
Sterimol/B4: 6.09529	Sterimol/L: 20.1505

Surface and Volume Properties
Accessible surface: 624.521	Positive charged surface: 366.065	Negative charged surface: 258.456	Volume: 327.5
Hydrophobic surface: 475.329	Hydrophilic surface: 149.192

Pharmacophoric Properties
Hydrogen bond donors: 2	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.