MMsINC Database Search


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MMsINC code: MMs00504636

Type: Neutral
Formula: C₁₇H₁₈N₂O₂

SMILES:

O(C)c1ccccc1C(O)Cc1nc2c(n1C)cccc2

InChI:

InChI=1/C17H18N2O2/c1-19-14-9-5-4-8-13(14)18-17(19)11-15(20)12-7-3-6-10-16(12)21-2/h3-10,15,20H,11H2,1-2H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2753 kcal/mol

Physical Properties
Molecular Weight: 282.343 g/mol	logS: -3.18118	SlogP: 3.31267	Reactive groups: 0

Topological Properties
Globularity: 0.0254449	Sterimol/B1: 2.58414	Sterimol/B2: 3.08031	Sterimol/B3: 3.2487
Sterimol/B4: 6.49539	Sterimol/L: 15.8774

Surface and Volume Properties
Accessible surface: 516.428	Positive charged surface: 343.581	Negative charged surface: 172.848	Volume: 281.25
Hydrophobic surface: 460.364	Hydrophilic surface: 56.064

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.