MMsINC Database Search


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MMsINC code: MMs00893399

Type: Neutral
Formula: C₂₂H₂₂N₂O₃

SMILES:

O(C)c1cc(NC(=O)Cn2c(cc(C(=O)C)c2C)-c2ccccc2)ccc1

InChI:

InChI=1/C22H22N2O3/c1-15-20(16(2)25)13-21(17-8-5-4-6-9-17)24(15)14-22(26)23-18-10-7-11-19(12-18)27-3/h4-13H,14H2,1-3H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.918 kcal/mol

Physical Properties
Molecular Weight: 362.429 g/mol	logS: -4.78976	SlogP: 4.57982	Reactive groups: 0

Topological Properties
Globularity: 0.137888	Sterimol/B1: 2.41842	Sterimol/B2: 3.00206	Sterimol/B3: 5.93137
Sterimol/B4: 9.78529	Sterimol/L: 15.724

Surface and Volume Properties
Accessible surface: 632.208	Positive charged surface: 385.525	Negative charged surface: 246.684	Volume: 356.875
Hydrophobic surface: 550.906	Hydrophilic surface: 81.302

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.