MMsINC Database Search


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MMsINC code: MMs02094503

Type: Neutral
Formula: C₂₂H₁₈N₂O₂

SMILES:

O(CC)c1ccc(\N=C\2/c3c(N(C/2=O)c2ccccc2)cccc3)cc1

InChI:

InChI=1/C22H18N2O2/c1-2-26-18-14-12-16(13-15-18)23-21-19-10-6-7-11-20(19)24(22(21)25)17-8-4-3-5-9-17/h3-15H,2H2,1H3/b23-21+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.564 kcal/mol

Physical Properties
Molecular Weight: 342.398 g/mol	logS: -6.05481	SlogP: 4.8844	Reactive groups: 0

Topological Properties
Globularity: 0.0561467	Sterimol/B1: 3.43252	Sterimol/B2: 4.08616	Sterimol/B3: 4.59931
Sterimol/B4: 5.2578	Sterimol/L: 18.9543

Surface and Volume Properties
Accessible surface: 610.213	Positive charged surface: 354.753	Negative charged surface: 255.46	Volume: 337.625
Hydrophobic surface: 522.33	Hydrophilic surface: 87.883

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.