MMsINC Database Search


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MMsINC code: MMs01389436

Type: Neutral
Formula: C₁₉H₁₆N₂O₄

SMILES:

o1c(ccc1C(=O)Nc1ccc(OC)nc1)-c1ccc(cc1)C(=O)C

InChI:

InChI=1/C19H16N2O4/c1-12(22)13-3-5-14(6-4-13)16-8-9-17(25-16)19(23)21-15-7-10-18(24-2)20-11-15/h3-11H,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.108 kcal/mol

Physical Properties
Molecular Weight: 336.347 g/mol	logS: -4.91739	SlogP: 3.8051	Reactive groups: 0

Topological Properties
Globularity: 0.00811456	Sterimol/B1: 2.791	Sterimol/B2: 2.91243	Sterimol/B3: 3.65705
Sterimol/B4: 6.31608	Sterimol/L: 21.0775

Surface and Volume Properties
Accessible surface: 608.451	Positive charged surface: 385.45	Negative charged surface: 223.001	Volume: 315.5
Hydrophobic surface: 497.196	Hydrophilic surface: 111.255

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.