MMsINC Database Search


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MMsINC code: MMs00727788

Type: Neutral
Formula: C₂₀H₂₈N₂O₄

SMILES:

O(C(=O)C1CCCN(C1)C(=O)c1ccc(NC(=O)CCCC)cc1)CC

InChI:

InChI=1/C20H28N2O4/c1-3-5-8-18(23)21-17-11-9-15(10-12-17)19(24)22-13-6-7-16(14-22)20(25)26-4-2/h9-12,16H,3-8,13-14H2,1-2H3,(H,21,23)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9433 kcal/mol

Physical Properties
Molecular Weight: 360.454 g/mol	logS: -3.91092	SlogP: 3.2306	Reactive groups: 0

Topological Properties
Globularity: 0.0369821	Sterimol/B1: 2.65046	Sterimol/B2: 4.26064	Sterimol/B3: 5.17169
Sterimol/B4: 7.46717	Sterimol/L: 18.9399

Surface and Volume Properties
Accessible surface: 666.817	Positive charged surface: 487.45	Negative charged surface: 179.367	Volume: 359.75
Hydrophobic surface: 515.555	Hydrophilic surface: 151.262

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.