MMsINC Database Search


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MMsINC code: MMs00586340

Type: Neutral
Formula: C₂₂H₂₂N₂O₂

SMILES:

O(CC(=O)N(Cc1ccccc1)c1ncccc1)c1ccc(cc1C)C

InChI:

InChI=1/C22H22N2O2/c1-17-11-12-20(18(2)14-17)26-16-22(25)24(21-10-6-7-13-23-21)15-19-8-4-3-5-9-19/h3-14H,15-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3136 kcal/mol

Physical Properties
Molecular Weight: 346.43 g/mol	logS: -4.78111	SlogP: 4.57704	Reactive groups: 0

Topological Properties
Globularity: 0.106513	Sterimol/B1: 2.99428	Sterimol/B2: 5.16458	Sterimol/B3: 5.95074
Sterimol/B4: 6.15913	Sterimol/L: 16.3496

Surface and Volume Properties
Accessible surface: 634.788	Positive charged surface: 394.162	Negative charged surface: 240.626	Volume: 355.25
Hydrophobic surface: 599.395	Hydrophilic surface: 35.393

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.