MMsINC Database Search


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MMsINC code: MMs02564108

Type: Neutral
Formula: C₂₂H₁₆N₂O₂

SMILES:

O=C1N(C=Nc2c1cccc2)C(C(=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H16N2O2/c25-21(17-11-5-2-6-12-17)20(16-9-3-1-4-10-16)24-15-23-19-14-8-7-13-18(19)22(24)26/h1-15,20H/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3579 kcal/mol

Physical Properties
Molecular Weight: 340.382 g/mol	logS: -5.84889	SlogP: 4.5219	Reactive groups: 0

Topological Properties
Globularity: 0.167308	Sterimol/B1: 2.52004	Sterimol/B2: 3.84887	Sterimol/B3: 3.91287
Sterimol/B4: 8.56221	Sterimol/L: 16.0457

Surface and Volume Properties
Accessible surface: 575.858	Positive charged surface: 301.504	Negative charged surface: 274.354	Volume: 328.875
Hydrophobic surface: 501.186	Hydrophilic surface: 74.672

Pharmacophoric Properties
Hydrogen bond donors: 0	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.