MMsINC Database Search


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MMsINC code: MMs00607530

Type: Neutral
Formula: C₂₁H₁₈N₂O₃

SMILES:

O1c2c(cc(CC)c(O)c2)C(=O)C(c2cn(nc2)-c2ccccc2)=C1C

InChI:

InChI=1/C21H18N2O3/c1-3-14-9-17-19(10-18(14)24)26-13(2)20(21(17)25)15-11-22-23(12-15)16-7-5-4-6-8-16/h4-12,24H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7863 kcal/mol

Physical Properties
Molecular Weight: 346.386 g/mol	logS: -5.03309	SlogP: 4.14657	Reactive groups: 1

Topological Properties
Globularity: 0.045068	Sterimol/B1: 2.58984	Sterimol/B2: 2.62943	Sterimol/B3: 4.60532
Sterimol/B4: 7.43591	Sterimol/L: 18.1545

Surface and Volume Properties
Accessible surface: 604.885	Positive charged surface: 347.813	Negative charged surface: 257.072	Volume: 329.375
Hydrophobic surface: 485.658	Hydrophilic surface: 119.227

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.