MMsINC Database Search


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MMsINC code: MMs00251449

Type: Neutral
Formula: C₂₂H₂₄N₂O₄

SMILES:

O(C)c1cc2C=C(CN(Cc3ccccc3)C(=O)CC)C(=O)Nc2cc1OC

InChI:

InChI=1/C22H24N2O4/c1-4-21(25)24(13-15-8-6-5-7-9-15)14-17-10-16-11-19(27-2)20(28-3)12-18(16)23-22(17)26/h5-12H,4,13-14H2,1-3H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2992 kcal/mol

Physical Properties
Molecular Weight: 380.444 g/mol	logS: -4.36915	SlogP: 3.7445	Reactive groups: 0

Topological Properties
Globularity: 0.0582431	Sterimol/B1: 2.14454	Sterimol/B2: 2.66564	Sterimol/B3: 4.33331
Sterimol/B4: 9.70791	Sterimol/L: 17.5449

Surface and Volume Properties
Accessible surface: 657.971	Positive charged surface: 471.894	Negative charged surface: 186.077	Volume: 368.5
Hydrophobic surface: 544.397	Hydrophilic surface: 113.574

Pharmacophoric Properties
Hydrogen bond donors: 1	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.