MMsINC Database Search


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MMsINC code: MMs00278179

Type: Neutral
Formula: C₂₀H₂₄N₂O₄

SMILES:

O(C)c1ccc(cc1)CC(=O)NCCNC(=O)Cc1ccc(OC)cc1

InChI:

InChI=1/C20H24N2O4/c1-25-17-7-3-15(4-8-17)13-19(23)21-11-12-22-20(24)14-16-5-9-18(26-2)10-6-16/h3-10H,11-14H2,1-2H3,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9744 kcal/mol

Physical Properties
Molecular Weight: 356.422 g/mol	logS: -3.69518	SlogP: 1.72134	Reactive groups: 0

Topological Properties
Globularity: 0.0271329	Sterimol/B1: 2.34616	Sterimol/B2: 2.69985	Sterimol/B3: 4.61991
Sterimol/B4: 4.8984	Sterimol/L: 24.5462

Surface and Volume Properties
Accessible surface: 692.882	Positive charged surface: 511.463	Negative charged surface: 181.419	Volume: 354.375
Hydrophobic surface: 581.979	Hydrophilic surface: 110.903

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.