MMsINC Database Search


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MMsINC code: MMs03211846

Type: Neutral
Formula: C₁₉H₁₈N₂O₂

SMILES:

O=C1N2C(=CC(C(O)CC)=C1C)c1nc3c(cc1C2)cccc3

InChI:

InChI=1/C19H18N2O2/c1-3-17(22)14-9-16-18-13(10-21(16)19(23)11(14)2)8-12-6-4-5-7-15(12)20-18/h4-9,17,22H,3,10H2,1-2H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2995 kcal/mol

Physical Properties
Molecular Weight: 306.365 g/mol	logS: -3.86789	SlogP: 3.2853	Reactive groups: 0

Topological Properties
Globularity: 0.028182	Sterimol/B1: 2.15472	Sterimol/B2: 2.52035	Sterimol/B3: 4.05646
Sterimol/B4: 7.83264	Sterimol/L: 16.059

Surface and Volume Properties
Accessible surface: 543.44	Positive charged surface: 331.975	Negative charged surface: 206.374	Volume: 297.25
Hydrophobic surface: 415.995	Hydrophilic surface: 127.445

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.