MMsINC Database Search


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MMsINC code: MMs00851208

Type: Neutral
Formula: C₁₉H₁₈N₂O₄

SMILES:

o1nc(cc1-c1cc(OC)ccc1OC)C(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C19H18N2O4/c1-12-4-6-13(7-5-12)20-19(22)16-11-18(25-21-16)15-10-14(23-2)8-9-17(15)24-3/h4-11H,1-3H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.286 kcal/mol

Physical Properties
Molecular Weight: 338.363 g/mol	logS: -5.124	SlogP: 3.91952	Reactive groups: 0

Topological Properties
Globularity: 0.0114737	Sterimol/B1: 2.47581	Sterimol/B2: 3.4629	Sterimol/B3: 4.60577
Sterimol/B4: 6.70833	Sterimol/L: 19.2094

Surface and Volume Properties
Accessible surface: 622.174	Positive charged surface: 410.196	Negative charged surface: 211.979	Volume: 320.25
Hydrophobic surface: 530.561	Hydrophilic surface: 91.613

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