MMsINC Database Search


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MMsINC code: MMs02742999

Type: Neutral
Formula: C₂₂H₂₈N₂O₄

SMILES:

O(CC)c1cc(NC(=O)C(C)C)c(OCC)cc1NC(=O)c1cc(ccc1)C

InChI:

InChI=1/C22H28N2O4/c1-6-27-19-13-18(24-22(26)16-10-8-9-15(5)11-16)20(28-7-2)12-17(19)23-21(25)14(3)4/h8-14H,6-7H2,1-5H3,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.817 kcal/mol

Physical Properties
Molecular Weight: 384.476 g/mol	logS: -5.19696	SlogP: 4.63922	Reactive groups: 0

Topological Properties
Globularity: 0.0368145	Sterimol/B1: 2.21922	Sterimol/B2: 2.88782	Sterimol/B3: 3.86527
Sterimol/B4: 12.2592	Sterimol/L: 19.1091

Surface and Volume Properties
Accessible surface: 720.218	Positive charged surface: 497.073	Negative charged surface: 223.145	Volume: 384.375
Hydrophobic surface: 575.031	Hydrophilic surface: 145.187

Pharmacophoric Properties
Hydrogen bond donors: 2	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.