MMsINC Database Search


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MMsINC code: MMs02843881

Type: Neutral
Formula: C₂₀H₂₈N₂O₄

SMILES:

O(C(=O)C1N(CCC1)C(=O)C(=O)C(CC)(C)C)CCCc1cccnc1

InChI:

InChI=1/C20H28N2O4/c1-4-20(2,3)17(23)18(24)22-12-6-10-16(22)19(25)26-13-7-9-15-8-5-11-21-14-15/h5,8,11,14,16H,4,6-7,9-10,12-13H2,1-3H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.278 kcal/mol

Physical Properties
Molecular Weight: 360.454 g/mol	logS: -2.84991	SlogP: 2.55367	Reactive groups: 0

Topological Properties
Globularity: 0.0402588	Sterimol/B1: 2.47653	Sterimol/B2: 3.01977	Sterimol/B3: 3.91744
Sterimol/B4: 8.21884	Sterimol/L: 20.9502

Surface and Volume Properties
Accessible surface: 662.5	Positive charged surface: 484.83	Negative charged surface: 177.67	Volume: 363
Hydrophobic surface: 541.127	Hydrophilic surface: 121.373

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.