MMsINC Database Search


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MMsINC code: MMs00491187

Type: Neutral
Formula: C₂₁H₁₆N₂O₂

SMILES:

o1c2cc(ccc2nc1-c1ccc(\N=C\c2ccccc2O)cc1)C

InChI:

InChI=1/C21H16N2O2/c1-14-6-11-18-20(12-14)25-21(23-18)15-7-9-17(10-8-15)22-13-16-4-2-3-5-19(16)24/h2-13,24H,1H3/b22-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4922 kcal/mol

Physical Properties
Molecular Weight: 328.371 g/mol	logS: -6.73726	SlogP: 5.25942	Reactive groups: 0

Topological Properties
Globularity: 0.0100215	Sterimol/B1: 2.58422	Sterimol/B2: 2.6328	Sterimol/B3: 2.96245
Sterimol/B4: 5.30557	Sterimol/L: 21.0662

Surface and Volume Properties
Accessible surface: 610.307	Positive charged surface: 355.29	Negative charged surface: 255.017	Volume: 320.875
Hydrophobic surface: 521.467	Hydrophilic surface: 88.84

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.