MMsINC Database Search


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MMsINC code: MMs01714032

Type: Neutral
Formula: C₂₁H₂₆N₂O₅

SMILES:

O1CCOc2c1cc(cc2)CN(C(=O)CCN1C(=O)C2C(CCCC2)C1=O)C

InChI:

InChI=1/C21H26N2O5/c1-22(13-14-6-7-17-18(12-14)28-11-10-27-17)19(24)8-9-23-20(25)15-4-2-3-5-16(15)21(23)26/h6-7,12,15-16H,2-5,8-11,13H2,1H3/t15-,16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.015 kcal/mol

Physical Properties
Molecular Weight: 386.448 g/mol	logS: -3.25505	SlogP: 2.2479	Reactive groups: 0

Topological Properties
Globularity: 0.0915979	Sterimol/B1: 2.15624	Sterimol/B2: 3.58037	Sterimol/B3: 5.902
Sterimol/B4: 6.42041	Sterimol/L: 17.8571

Surface and Volume Properties
Accessible surface: 646.014	Positive charged surface: 486.092	Negative charged surface: 159.922	Volume: 364.125
Hydrophobic surface: 530.437	Hydrophilic surface: 115.577

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.