MMsINC Database Search


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MMsINC code: MMs02599723

Type: Neutral
Formula: C₂₁H₁₆N₂O

SMILES:

O1c2c(cccc2)/C(=N\Cc2cccnc2)/C=C1c1ccccc1

InChI:

InChI=1/C21H16N2O/c1-2-8-17(9-3-1)21-13-19(18-10-4-5-11-20(18)24-21)23-15-16-7-6-12-22-14-16/h1-14H,15H2/b23-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.743 kcal/mol

Physical Properties
Molecular Weight: 312.372 g/mol	logS: -5.15302	SlogP: 4.7708	Reactive groups: 0

Topological Properties
Globularity: 0.0574182	Sterimol/B1: 2.73481	Sterimol/B2: 3.39896	Sterimol/B3: 4.00435
Sterimol/B4: 10.3581	Sterimol/L: 15.5159

Surface and Volume Properties
Accessible surface: 571.92	Positive charged surface: 346.089	Negative charged surface: 225.83	Volume: 312
Hydrophobic surface: 536.691	Hydrophilic surface: 35.229

Pharmacophoric Properties
Hydrogen bond donors: 0	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.