MMsINC Database Search


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MMsINC code: MMs02808073

Type: Neutral
Formula: C₂₀H₂₈N₂O₄

SMILES:

OCC1N(CCCC1)C(=O)c1cc(ccc1)C(=O)N1CCCCC1CO

InChI:

InChI=1/C20H28N2O4/c23-13-17-8-1-3-10-21(17)19(25)15-6-5-7-16(12-15)20(26)22-11-4-2-9-18(22)14-24/h5-7,12,17-18,23-24H,1-4,8-11,13-14H2/t17-,18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=225.309 kcal/mol

Physical Properties
Molecular Weight: 360.454 g/mol	logS: -2.56838	SlogP: 1.6606	Reactive groups: 0

Topological Properties
Globularity: 0.102775	Sterimol/B1: 2.50962	Sterimol/B2: 2.59929	Sterimol/B3: 5.54106
Sterimol/B4: 7.93679	Sterimol/L: 14.9385

Surface and Volume Properties
Accessible surface: 602.345	Positive charged surface: 458.718	Negative charged surface: 143.628	Volume: 347.75
Hydrophobic surface: 484.079	Hydrophilic surface: 118.266

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.