MMsINC Database Search


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MMsINC code: MMs00986279

Type: Neutral
Formula: C₂₂H₂₄N₂O₄

SMILES:

O(CC(=O)N(CC)c1ccc(OCC)cc1)C1=CC(=O)N(c2c1cccc2)C

InChI:

InChI=1/C22H24N2O4/c1-4-24(16-10-12-17(13-11-16)27-5-2)22(26)15-28-20-14-21(25)23(3)19-9-7-6-8-18(19)20/h6-14H,4-5,15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.15 kcal/mol

Physical Properties
Molecular Weight: 380.444 g/mol	logS: -4.79085	SlogP: 3.4723	Reactive groups: 0

Topological Properties
Globularity: 0.0287103	Sterimol/B1: 2.54902	Sterimol/B2: 2.91278	Sterimol/B3: 4.43995
Sterimol/B4: 9.05973	Sterimol/L: 20.3216

Surface and Volume Properties
Accessible surface: 682.53	Positive charged surface: 447.01	Negative charged surface: 235.52	Volume: 371
Hydrophobic surface: 555.951	Hydrophilic surface: 126.579

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.