MMsINC Database Search


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MMsINC code: MMs01643031

Type: Neutral
Formula: C₂₂H₂₂N₂O₄

SMILES:

O(C(=O)CNC(=O)c1cc(cc(c1)C)C)CC(=O)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C22H22N2O4/c1-13-8-14(2)10-16(9-13)22(27)23-11-20(26)28-12-19(25)21-15(3)24-18-7-5-4-6-17(18)21/h4-10,24H,11-12H2,1-3H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2318 kcal/mol

Physical Properties
Molecular Weight: 378.428 g/mol	logS: -5.58956	SlogP: 3.24906	Reactive groups: 1

Topological Properties
Globularity: 0.0580261	Sterimol/B1: 2.39403	Sterimol/B2: 2.63046	Sterimol/B3: 6.13421
Sterimol/B4: 6.82457	Sterimol/L: 21.0279

Surface and Volume Properties
Accessible surface: 698.422	Positive charged surface: 400.537	Negative charged surface: 292.996	Volume: 368.875
Hydrophobic surface: 550.169	Hydrophilic surface: 148.253

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.