MMsINC Database Search


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MMsINC code: MMs00702860

Type: Neutral
Formula: C₂₀H₁₈N₂O₃

SMILES:

Oc1ccc(N2C(=O)C(CC2=O)c2c3c(n(c2)CC)cccc3)cc1

InChI:

InChI=1/C20H18N2O3/c1-2-21-12-17(15-5-3-4-6-18(15)21)16-11-19(24)22(20(16)25)13-7-9-14(23)10-8-13/h3-10,12,16,23H,2,11H2,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4453 kcal/mol

Physical Properties
Molecular Weight: 334.375 g/mol	logS: -3.75215	SlogP: 3.6803	Reactive groups: 0

Topological Properties
Globularity: 0.0829908	Sterimol/B1: 2.50751	Sterimol/B2: 3.80896	Sterimol/B3: 3.91237
Sterimol/B4: 8.1026	Sterimol/L: 16.7384

Surface and Volume Properties
Accessible surface: 584.162	Positive charged surface: 330.265	Negative charged surface: 249.049	Volume: 317.75
Hydrophobic surface: 435.278	Hydrophilic surface: 148.884

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.