MMsINC Database Search


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MMsINC code: MMs02023477

Type: Neutral
Formula: C₁₉H₁₈N₂O₃

SMILES:

O(C)c1ccccc1CNC(=O)C(=O)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C19H18N2O3/c1-12-17(14-8-4-5-9-15(14)21-12)18(22)19(23)20-11-13-7-3-6-10-16(13)24-2/h3-10,21H,11H2,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4905 kcal/mol

Physical Properties
Molecular Weight: 322.364 g/mol	logS: -4.28393	SlogP: 3.25042	Reactive groups: 0

Topological Properties
Globularity: 0.0311409	Sterimol/B1: 2.11084	Sterimol/B2: 3.34602	Sterimol/B3: 3.64058
Sterimol/B4: 8.52565	Sterimol/L: 16.7924

Surface and Volume Properties
Accessible surface: 597.369	Positive charged surface: 366.563	Negative charged surface: 226.524	Volume: 312.375
Hydrophobic surface: 495.679	Hydrophilic surface: 101.69

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.