MMsINC Database Search


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MMsINC code: MMs00152618

Type: Neutral
Formula: C₂₂H₂₂N₂O₄

SMILES:

O=C1N(C(CC(C)C)C(=O)Nc2ccc(cc2)C(=O)C)C(=O)c2c1cccc2

InChI:

InChI=1/C22H22N2O4/c1-13(2)12-19(20(26)23-16-10-8-15(9-11-16)14(3)25)24-21(27)17-6-4-5-7-18(17)22(24)28/h4-11,13,19H,12H2,1-3H3,(H,23,26)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1768 kcal/mol

Physical Properties
Molecular Weight: 378.428 g/mol	logS: -5.80285	SlogP: 3.5386	Reactive groups: 0

Topological Properties
Globularity: 0.0754208	Sterimol/B1: 2.69992	Sterimol/B2: 2.8682	Sterimol/B3: 5.26994
Sterimol/B4: 9.2448	Sterimol/L: 16.6315

Surface and Volume Properties
Accessible surface: 640.139	Positive charged surface: 357.801	Negative charged surface: 282.339	Volume: 362.75
Hydrophobic surface: 478.807	Hydrophilic surface: 161.332

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.