MMsINC Database Search


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MMsINC code: MMs00702551

Type: Neutral
Formula: C₂₀H₂₄N₂O₄

SMILES:

O(CC)c1ccccc1C(=O)NCCNC(=O)c1ccccc1OCC

InChI:

InChI=1/C20H24N2O4/c1-3-25-17-11-7-5-9-15(17)19(23)21-13-14-22-20(24)16-10-6-8-12-18(16)26-4-2/h5-12H,3-4,13-14H2,1-2H3,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9605 kcal/mol

Physical Properties
Molecular Weight: 356.422 g/mol	logS: -4.22666	SlogP: 2.6438	Reactive groups: 0

Topological Properties
Globularity: 0.00637381	Sterimol/B1: 2.37774	Sterimol/B2: 2.38632	Sterimol/B3: 2.92297
Sterimol/B4: 8.59507	Sterimol/L: 19.315

Surface and Volume Properties
Accessible surface: 680.432	Positive charged surface: 459.425	Negative charged surface: 221.008	Volume: 355.875
Hydrophobic surface: 557.357	Hydrophilic surface: 123.075

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.