MMsINC Database Search


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MMsINC code: MMs01746479

Type: Neutral
Formula: C₂₀H₁₆N₂O₂

SMILES:

O(C(=O)c1nc(c2[nH]c3c(c2c1)cccc3)-c1ccccc1C)C

InChI:

InChI=1/C20H16N2O2/c1-12-7-3-4-8-13(12)18-19-15(11-17(22-18)20(23)24-2)14-9-5-6-10-16(14)21-19/h3-11,21H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8934 kcal/mol

Physical Properties
Molecular Weight: 316.36 g/mol	logS: -5.66707	SlogP: 4.47812	Reactive groups: 0

Topological Properties
Globularity: 0.0679648	Sterimol/B1: 2.31545	Sterimol/B2: 4.80852	Sterimol/B3: 5.72877
Sterimol/B4: 7.14368	Sterimol/L: 14.3486

Surface and Volume Properties
Accessible surface: 563.139	Positive charged surface: 328.097	Negative charged surface: 220.739	Volume: 305.5
Hydrophobic surface: 500.496	Hydrophilic surface: 62.643

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.