MMsINC Database Search


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MMsINC code: MMs02685351

Type: Neutral
Formula: C₁₉H₁₆N₂O₄

SMILES:

o1c(ccc1C(=O)Nc1cccnc1)-c1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C19H16N2O4/c1-2-24-19(23)14-7-5-13(6-8-14)16-9-10-17(25-16)18(22)21-15-4-3-11-20-12-15/h3-12H,2H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4257 kcal/mol

Physical Properties
Molecular Weight: 336.347 g/mol	logS: -4.95242	SlogP: 3.7706	Reactive groups: 0

Topological Properties
Globularity: 0.00627235	Sterimol/B1: 2.64569	Sterimol/B2: 2.64754	Sterimol/B3: 4.17558
Sterimol/B4: 4.90751	Sterimol/L: 21.6453

Surface and Volume Properties
Accessible surface: 617.441	Positive charged surface: 393.682	Negative charged surface: 223.759	Volume: 315.625
Hydrophobic surface: 494.587	Hydrophilic surface: 122.854

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.