MMsINC Database Search


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MMsINC code: MMs00494558

Type: Neutral
Formula: C₂₀H₁₆N₂O₂

SMILES:

O(\N=C(/c1ccccc1)\c1ncccc1)C(=O)c1ccccc1C

InChI:

InChI=1/C20H16N2O2/c1-15-9-5-6-12-17(15)20(23)24-22-19(16-10-3-2-4-11-16)18-13-7-8-14-21-18/h2-14H,1H3/b22-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.236 kcal/mol

Physical Properties
Molecular Weight: 316.36 g/mol	logS: -5.11762	SlogP: 3.99942	Reactive groups: 0

Topological Properties
Globularity: 0.0188484	Sterimol/B1: 2.62308	Sterimol/B2: 2.86114	Sterimol/B3: 2.98628
Sterimol/B4: 9.27736	Sterimol/L: 15.7128

Surface and Volume Properties
Accessible surface: 562.731	Positive charged surface: 326.055	Negative charged surface: 236.676	Volume: 309.375
Hydrophobic surface: 515.867	Hydrophilic surface: 46.864

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.