MMsINC Database Search


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MMsINC code: MMs00594787

Type: Neutral
Formula: C₂₂H₂₀N₂O₂

SMILES:

O(C)c1ccc(cc1)\C=C(/C(=O)NCc1cccnc1)\c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.707 kcal/mol

Physical Properties
Molecular Weight: 344.414 g/mol	logS: -4.37446	SlogP: 4.2136	Reactive groups: 0

Topological Properties
Globularity: 0.0756346	Sterimol/B1: 3.52161	Sterimol/B2: 3.74656	Sterimol/B3: 3.85957
Sterimol/B4: 7.92514	Sterimol/L: 17.3699

Surface and Volume Properties
Accessible surface: 630.933	Positive charged surface: 425.856	Negative charged surface: 205.077	Volume: 347.875
Hydrophobic surface: 583.58	Hydrophilic surface: 47.353

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.