MMsINC Database Search


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MMsINC code: MMs01350908

Type: Neutral
Formula: C₁₉H₁₈N₂O₃

SMILES:

O(C(=O)c1cc(NC(=O)Cc2c3c([nH]c2)cccc3)c(cc1)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4191 kcal/mol

Physical Properties
Molecular Weight: 322.364 g/mol	logS: -4.24844	SlogP: 3.44409	Reactive groups: 0

Topological Properties
Globularity: 0.114784	Sterimol/B1: 1.97346	Sterimol/B2: 4.36419	Sterimol/B3: 4.85016
Sterimol/B4: 9.49283	Sterimol/L: 15.2785

Surface and Volume Properties
Accessible surface: 594.248	Positive charged surface: 382.457	Negative charged surface: 208.229	Volume: 310.625
Hydrophobic surface: 482.448	Hydrophilic surface: 111.8

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.