MMsINC Database Search


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MMsINC code: MMs01222694

Type: Neutral
Formula: C₂₂H₂₀N₂O₂

SMILES:

O=C(NC(c1ccccc1)c1ccccc1)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C22H20N2O2/c1-16(25)23-20-14-12-19(13-15-20)22(26)24-21(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-15,21H,1H3,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4989 kcal/mol

Physical Properties
Molecular Weight: 344.414 g/mol	logS: -5.27626	SlogP: 4.2599	Reactive groups: 0

Topological Properties
Globularity: 0.0945814	Sterimol/B1: 3.92455	Sterimol/B2: 4.45479	Sterimol/B3: 5.25506
Sterimol/B4: 6.27696	Sterimol/L: 16.3711

Surface and Volume Properties
Accessible surface: 630.615	Positive charged surface: 343.965	Negative charged surface: 286.65	Volume: 345.75
Hydrophobic surface: 548.721	Hydrophilic surface: 81.894

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.