MMsINC Database Search


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MMsINC code: MMs01384582

Type: Neutral
Formula: C₂₂H₁₈N₂O

SMILES:

O=C/1N(c2c(cccc2)\C\1=N/c1ccc(cc1)C)Cc1ccccc1

InChI:

InChI=1/C22H18N2O/c1-16-11-13-18(14-12-16)23-21-19-9-5-6-10-20(19)24(22(21)25)15-17-7-3-2-4-8-17/h2-14H,15H2,1H3/b23-21+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.639 kcal/mol

Physical Properties
Molecular Weight: 326.399 g/mol	logS: -6.09518	SlogP: 4.92902	Reactive groups: 0

Topological Properties
Globularity: 0.0917443	Sterimol/B1: 3.26494	Sterimol/B2: 4.23993	Sterimol/B3: 4.67115
Sterimol/B4: 5.68323	Sterimol/L: 16.3096

Surface and Volume Properties
Accessible surface: 579.34	Positive charged surface: 329.71	Negative charged surface: 249.63	Volume: 329.375
Hydrophobic surface: 515.144	Hydrophilic surface: 64.196

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.