MMsINC Database Search


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MMsINC code: MMs02107957

Type: Neutral
Formula: C₁₉H₁₈N₂O₃

SMILES:

O=C/1N(c2c(cccc2)\C\1=N/OC(=O)C(C)(C)C)c1ccccc1

InChI:

InChI=1/C19H18N2O3/c1-19(2,3)18(23)24-20-16-14-11-7-8-12-15(14)21(17(16)22)13-9-5-4-6-10-13/h4-12H,1-3H3/b20-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.358 kcal/mol

Physical Properties
Molecular Weight: 322.364 g/mol	logS: -4.89459	SlogP: 3.6583	Reactive groups: 0

Topological Properties
Globularity: 0.0539514	Sterimol/B1: 2.78518	Sterimol/B2: 3.48201	Sterimol/B3: 3.74324
Sterimol/B4: 7.21407	Sterimol/L: 17.1705

Surface and Volume Properties
Accessible surface: 573.834	Positive charged surface: 317.027	Negative charged surface: 256.807	Volume: 313.75
Hydrophobic surface: 428.043	Hydrophilic surface: 145.791

Pharmacophoric Properties
Hydrogen bond donors: 0	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.