MMsINC Database Search


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MMsINC code: MMs00067111

Type: Neutral
Formula: C₂₁H₁₆N₂O₂

SMILES:

o1c2c(nc1-c1ccccc1C)cc(\N=C\c1ccccc1O)cc2

InChI:

InChI=1/C21H16N2O2/c1-14-6-2-4-8-17(14)21-23-18-12-16(10-11-20(18)25-21)22-13-15-7-3-5-9-19(15)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)=90.2043 kcal/mol

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

Topological Properties
Globularity: 0.0206729	Sterimol/B1: 2.05375	Sterimol/B2: 2.2097	Sterimol/B3: 4.19127
Sterimol/B4: 6.38475	Sterimol/L: 19.9399

Surface and Volume Properties
Accessible surface: 604.604	Positive charged surface: 350.674	Negative charged surface: 253.93	Volume: 320.375
Hydrophobic surface: 520.918	Hydrophilic surface: 83.686

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.