MMsINC Database Search


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MMsINC code: MMs03303923

Type: Neutral
Formula: C₂₂H₂₀N₂O₂

SMILES:

Oc1c(cccc1\C=N\c1ccc(NC(=O)c2cc(ccc2)C)cc1)C

InChI:

InChI=1/C22H20N2O2/c1-15-5-3-7-17(13-15)22(26)24-20-11-9-19(10-12-20)23-14-18-8-4-6-16(2)21(18)25/h3-14,25H,1-2H3,(H,24,26)/b23-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.917 kcal/mol

Physical Properties
Molecular Weight: 344.414 g/mol	logS: -5.55205	SlogP: 5.01194	Reactive groups: 0

Topological Properties
Globularity: 0.0301931	Sterimol/B1: 2.43135	Sterimol/B2: 2.77261	Sterimol/B3: 4.55838
Sterimol/B4: 6.02434	Sterimol/L: 20.7311

Surface and Volume Properties
Accessible surface: 640.771	Positive charged surface: 376.868	Negative charged surface: 263.903	Volume: 346.375
Hydrophobic surface: 560.596	Hydrophilic surface: 80.175

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.