MMsINC Database Search


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MMsINC code: MMs00729187

Type: Neutral
Formula: C₂₁H₂₄N₂O₄

SMILES:

O1CCOc2c1cc(NC(=O)c1cc(NC(=O)C(CC)CC)ccc1)cc2

InChI:

InChI=1/C21H24N2O4/c1-3-14(4-2)20(24)22-16-7-5-6-15(12-16)21(25)23-17-8-9-18-19(13-17)27-11-10-26-18/h5-9,12-14H,3-4,10-11H2,1-2H3,(H,22,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.703 kcal/mol

Physical Properties
Molecular Weight: 368.433 g/mol	logS: -5.2479	SlogP: 4.0848	Reactive groups: 0

Topological Properties
Globularity: 0.0232479	Sterimol/B1: 2.97725	Sterimol/B2: 3.03849	Sterimol/B3: 4.87429
Sterimol/B4: 7.14617	Sterimol/L: 19.6863

Surface and Volume Properties
Accessible surface: 660.418	Positive charged surface: 446.491	Negative charged surface: 213.927	Volume: 356.25
Hydrophobic surface: 532.146	Hydrophilic surface: 128.272

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.