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MMsINC code: MMs02739745

Type: Neutral
Formula: C₂₂H₂₀N₂O₂

SMILES:

O(C)c1ccc(cc1)\C=C(/C(=O)NCc1ncccc1)\c1ccccc1

InChI:

InChI=1/C22H20N2O2/c1-26-20-12-10-17(11-13-20)15-21(18-7-3-2-4-8-18)22(25)24-16-19-9-5-6-14-23-19/h2-15H,16H2,1H3,(H,24,25)/b21-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.101 kcal/mol

Physical Properties
Molecular Weight: 344.414 g/mol	logS: -4.52738	SlogP: 4.2136	Reactive groups: 0

Topological Properties
Globularity: 0.0719756	Sterimol/B1: 3.45798	Sterimol/B2: 3.65523	Sterimol/B3: 3.84357
Sterimol/B4: 8.0641	Sterimol/L: 17.3798

Surface and Volume Properties
Accessible surface: 641.064	Positive charged surface: 422.503	Negative charged surface: 218.561	Volume: 347.25
Hydrophobic surface: 596.807	Hydrophilic surface: 44.257

Pharmacophoric Properties
Hydrogen bond donors: 1	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.