MMsINC Database Search


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MMsINC code: MMs00346456

Type: Neutral
Formula: C₁₉H₁₈N₂O₃

SMILES:

O(CCNC(=O)C(=O)c1c2c([nH]c1-c1ccccc1)cccc2)C

InChI:

InChI=1/C19H18N2O3/c1-24-12-11-20-19(23)18(22)16-14-9-5-6-10-15(14)21-17(16)13-7-3-2-4-8-13/h2-10,21H,11-12H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2032 kcal/mol

Physical Properties
Molecular Weight: 322.364 g/mol	logS: -4.69008	SlogP: 2.7802	Reactive groups: 0

Topological Properties
Globularity: 0.078717	Sterimol/B1: 2.96652	Sterimol/B2: 3.98706	Sterimol/B3: 4.97466
Sterimol/B4: 8.62568	Sterimol/L: 15.6272

Surface and Volume Properties
Accessible surface: 600.048	Positive charged surface: 379.042	Negative charged surface: 216.628	Volume: 313
Hydrophobic surface: 510.386	Hydrophilic surface: 89.662

Pharmacophoric Properties
Hydrogen bond donors: 2	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.