MMsINC Database Search


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MMsINC code: MMs01417261

Type: Neutral
Formula: C₂₀H₂₂N₂O₄

SMILES:

O(C(=O)c1ccc(N(CC)CC)cc1)CC(=O)NC(=O)c1ccccc1

InChI:

InChI=1/C20H22N2O4/c1-3-22(4-2)17-12-10-16(11-13-17)20(25)26-14-18(23)21-19(24)15-8-6-5-7-9-15/h5-13H,3-4,14H2,1-2H3,(H,21,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6329 kcal/mol

Physical Properties
Molecular Weight: 354.406 g/mol	logS: -4.67622	SlogP: 2.6462	Reactive groups: 0

Topological Properties
Globularity: 0.0136609	Sterimol/B1: 2.0968	Sterimol/B2: 2.53206	Sterimol/B3: 4.35492
Sterimol/B4: 6.89226	Sterimol/L: 21.389

Surface and Volume Properties
Accessible surface: 665.473	Positive charged surface: 400.656	Negative charged surface: 264.817	Volume: 346.375
Hydrophobic surface: 485.375	Hydrophilic surface: 180.098

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.