MMsINC Database Search


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MMsINC code: MMs01478285

Type: Neutral
Formula: C₁₉H₂₈N₂O₃

SMILES:

O(CCCC)c1ccc(cc1)C(=O)NCC(=O)NC1CCCCC1

InChI:

InChI=1/C19H28N2O3/c1-2-3-13-24-17-11-9-15(10-12-17)19(23)20-14-18(22)21-16-7-5-4-6-8-16/h9-12,16H,2-8,13-14H2,1H3,(H,20,23)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8611 kcal/mol

Physical Properties
Molecular Weight: 332.444 g/mol	logS: -4.2693	SlogP: 3.0442	Reactive groups: 0

Topological Properties
Globularity: 0.018465	Sterimol/B1: 2.54857	Sterimol/B2: 3.23946	Sterimol/B3: 3.52614
Sterimol/B4: 7.9286	Sterimol/L: 21.0728

Surface and Volume Properties
Accessible surface: 665.616	Positive charged surface: 479.828	Negative charged surface: 185.788	Volume: 341.625
Hydrophobic surface: 545.958	Hydrophilic surface: 119.658

Pharmacophoric Properties
Hydrogen bond donors: 2	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.