MMsINC Database Search


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MMsINC code: MMs00581246

Type: Neutral
Formula: C₂₂H₂₀N₂O₂

SMILES:

O=C(Nc1cc(ccc1)C(=O)Nc1ccc(cc1)C)c1cc(ccc1)C

InChI:

InChI=1/C22H20N2O2/c1-15-9-11-19(12-10-15)23-22(26)18-7-4-8-20(14-18)24-21(25)17-6-3-5-16(2)13-17/h3-14H,1-2H3,(H,23,26)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.921 kcal/mol

Physical Properties
Molecular Weight: 344.414 g/mol	logS: -6.2727	SlogP: 4.80804	Reactive groups: 0

Topological Properties
Globularity: 0.0222091	Sterimol/B1: 2.88481	Sterimol/B2: 3.03047	Sterimol/B3: 3.42932
Sterimol/B4: 8.73005	Sterimol/L: 19.5692

Surface and Volume Properties
Accessible surface: 638.133	Positive charged surface: 358.488	Negative charged surface: 279.645	Volume: 344.75
Hydrophobic surface: 564.684	Hydrophilic surface: 73.449

Pharmacophoric Properties
Hydrogen bond donors: 2	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.