MMsINC Database Search


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MMsINC code: MMs00630197

Type: Neutral
Formula: C₁₉H₁₆N₂O₃

SMILES:

Oc1cc(N2C(=O)C(CC2=O)c2c3c(n(c2)C)cccc3)ccc1

InChI:

InChI=1/C19H16N2O3/c1-20-11-16(14-7-2-3-8-17(14)20)15-10-18(23)21(19(15)24)12-5-4-6-13(22)9-12/h2-9,11,15,22H,10H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6818 kcal/mol

Physical Properties
Molecular Weight: 320.348 g/mol	logS: -3.42494	SlogP: 3.2902	Reactive groups: 0

Topological Properties
Globularity: 0.0796459	Sterimol/B1: 2.13498	Sterimol/B2: 3.80301	Sterimol/B3: 3.92799
Sterimol/B4: 7.1342	Sterimol/L: 16.3679

Surface and Volume Properties
Accessible surface: 558.968	Positive charged surface: 321.459	Negative charged surface: 232.751	Volume: 304
Hydrophobic surface: 430.25	Hydrophilic surface: 128.718

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.