MMsINC Database Search


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MMsINC code: MMs03279436

Type: Neutral
Formula: C₁₉H₁₈N₂O₄

SMILES:

o1c(ccc1C)-c1nc2c(cccc2)c(c1)C(=O)NCC(OCC)=O

InChI:

InChI=1/C19H18N2O4/c1-3-24-18(22)11-20-19(23)14-10-16(17-9-8-12(2)25-17)21-15-7-5-4-6-13(14)15/h4-10H,3,11H2,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6227 kcal/mol

Physical Properties
Molecular Weight: 338.363 g/mol	logS: -5.13095	SlogP: 3.09612	Reactive groups: 1

Topological Properties
Globularity: 0.00955844	Sterimol/B1: 2.47252	Sterimol/B2: 2.60891	Sterimol/B3: 7.28127
Sterimol/B4: 7.37273	Sterimol/L: 16.553

Surface and Volume Properties
Accessible surface: 630.68	Positive charged surface: 385.94	Negative charged surface: 239.052	Volume: 320.875
Hydrophobic surface: 495.784	Hydrophilic surface: 134.896

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.