MMsINC Database Search


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MMsINC code: MMs00589053

Type: Neutral
Formula: C₂₂H₂₀N₂O₂

SMILES:

O=C(Nc1ccccc1C(=O)N)c1ccccc1CCc1ccccc1

InChI:

InChI=1/C22H20N2O2/c23-21(25)19-12-6-7-13-20(19)24-22(26)18-11-5-4-10-17(18)15-14-16-8-2-1-3-9-16/h1-13H,14-15H2,(H2,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.555 kcal/mol

Physical Properties
Molecular Weight: 344.414 g/mol	logS: -6.09829	SlogP: 3.82294	Reactive groups: 0

Topological Properties
Globularity: 0.0685794	Sterimol/B1: 2.53664	Sterimol/B2: 3.13615	Sterimol/B3: 3.91674
Sterimol/B4: 10.2223	Sterimol/L: 15.5647

Surface and Volume Properties
Accessible surface: 600.765	Positive charged surface: 340.377	Negative charged surface: 260.389	Volume: 341.125
Hydrophobic surface: 499.855	Hydrophilic surface: 100.91

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.