MMsINC Database Search


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MMsINC code: MMs00138138

Type: Neutral
Formula: C₁₉H₁₈N₂O₄

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=O)Nc1c2c(nccc2)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.861 kcal/mol

Physical Properties
Molecular Weight: 338.363 g/mol	logS: -4.09455	SlogP: 3.5129	Reactive groups: 0

Topological Properties
Globularity: 0.0418117	Sterimol/B1: 2.04053	Sterimol/B2: 2.66312	Sterimol/B3: 3.87782
Sterimol/B4: 9.05279	Sterimol/L: 16.0019

Surface and Volume Properties
Accessible surface: 594.098	Positive charged surface: 433.233	Negative charged surface: 155.987	Volume: 319
Hydrophobic surface: 519.997	Hydrophilic surface: 74.101

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.