MMsINC Database Search


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MMsINC code: MMs01162488

Type: Neutral
Formula: C₂₂H₂₄N₂O₄

SMILES:

O1CC(=O)N(c2cc(ccc12)C(=O)C)Cc1cc(ccc1)C(=O)NCC(C)C

InChI:

InChI=1/C22H24N2O4/c1-14(2)11-23-22(27)18-6-4-5-16(9-18)12-24-19-10-17(15(3)25)7-8-20(19)28-13-21(24)26/h4-10,14H,11-13H2,1-3H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.311 kcal/mol

Physical Properties
Molecular Weight: 380.444 g/mol	logS: -4.63725	SlogP: 3.467	Reactive groups: 0

Topological Properties
Globularity: 0.104667	Sterimol/B1: 3.75319	Sterimol/B2: 5.01379	Sterimol/B3: 5.27368
Sterimol/B4: 7.09556	Sterimol/L: 16.4681

Surface and Volume Properties
Accessible surface: 648.603	Positive charged surface: 403.168	Negative charged surface: 245.435	Volume: 370.625
Hydrophobic surface: 478.857	Hydrophilic surface: 169.746

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.