MMsINC Database Search


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MMsINC code: MMs01636944

Type: Neutral
Formula: C₂₂H₂₀N₂O₃

SMILES:

O=C(C)c1cc(NC(=O)CNC(=O)Cc2c3c(ccc2)cccc3)ccc1

InChI:

InChI=1/C22H20N2O3/c1-15(25)17-8-5-10-19(12-17)24-22(27)14-23-21(26)13-18-9-4-7-16-6-2-3-11-20(16)18/h2-12H,13-14H2,1H3,(H,23,26)(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.034 kcal/mol

Physical Properties
Molecular Weight: 360.413 g/mol	logS: -5.77906	SlogP: 3.33977	Reactive groups: 0

Topological Properties
Globularity: 0.0472494	Sterimol/B1: 2.74592	Sterimol/B2: 2.78237	Sterimol/B3: 4.59541
Sterimol/B4: 6.38514	Sterimol/L: 19.001

Surface and Volume Properties
Accessible surface: 651.916	Positive charged surface: 376.275	Negative charged surface: 266.455	Volume: 352
Hydrophobic surface: 523.72	Hydrophilic surface: 128.196

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.