MMsINC Database Search


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MMsINC code: MMs00838101

Type: Neutral
Formula: C₂₀H₂₀N₂O₃

SMILES:

O(CC)c1ccc(-n2nc(cc2-c2ccccc2)C(OCC)=O)cc1

InChI:

InChI=1/C20H20N2O3/c1-3-24-17-12-10-16(11-13-17)22-19(15-8-6-5-7-9-15)14-18(21-22)20(23)25-4-2/h5-14H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.584 kcal/mol

Physical Properties
Molecular Weight: 336.391 g/mol	logS: -5.17342	SlogP: 4.1147	Reactive groups: 0

Topological Properties
Globularity: 0.0354146	Sterimol/B1: 2.52041	Sterimol/B2: 2.72178	Sterimol/B3: 3.54073
Sterimol/B4: 10.057	Sterimol/L: 17.7585

Surface and Volume Properties
Accessible surface: 624.961	Positive charged surface: 389.719	Negative charged surface: 235.243	Volume: 330.875
Hydrophobic surface: 502.092	Hydrophilic surface: 122.869

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.