MMsINC Database Search


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MMsINC code: MMs01691712

Type: Neutral
Formula: C₂₂H₁₈N₂O₂

SMILES:

O(C)c1cc(ccc1)Cc1[nH]c2c(n1)cc(cc2)C(=O)c1ccccc1

InChI:

InChI=1/C22H18N2O2/c1-26-18-9-5-6-15(12-18)13-21-23-19-11-10-17(14-20(19)24-21)22(25)16-7-3-2-4-8-16/h2-12,14H,13H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.023 kcal/mol

Physical Properties
Molecular Weight: 342.398 g/mol	logS: -5.56252	SlogP: 4.39327	Reactive groups: 0

Topological Properties
Globularity: 0.102982	Sterimol/B1: 2.24758	Sterimol/B2: 3.68289	Sterimol/B3: 6.6063
Sterimol/B4: 6.90157	Sterimol/L: 17.4163

Surface and Volume Properties
Accessible surface: 621.229	Positive charged surface: 384.259	Negative charged surface: 236.97	Volume: 336.875
Hydrophobic surface: 538.706	Hydrophilic surface: 82.523

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.