MMsINC Database Search


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MMsINC code: MMs00617480

Type: Neutral
Formula: C₂₂H₁₈N₂O

SMILES:

OCc1cn(nc1-c1ccc(cc1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C22H18N2O/c25-16-20-15-24(21-9-5-2-6-10-21)23-22(20)19-13-11-18(12-14-19)17-7-3-1-4-8-17/h1-15,25H,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.597 kcal/mol

Physical Properties
Molecular Weight: 326.399 g/mol	logS: -6.13137	SlogP: 4.965	Reactive groups: 0

Topological Properties
Globularity: 0.0148961	Sterimol/B1: 2.61479	Sterimol/B2: 2.94546	Sterimol/B3: 4.2807
Sterimol/B4: 7.01072	Sterimol/L: 19.2728

Surface and Volume Properties
Accessible surface: 604.476	Positive charged surface: 304.717	Negative charged surface: 288.688	Volume: 330.75
Hydrophobic surface: 518.645	Hydrophilic surface: 85.831

Pharmacophoric Properties
Hydrogen bond donors: 1	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.