MMsINC Database Search


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MMsINC code: MMs02652295

Type: Neutral
Formula: C₂₀H₂₈N₂O₃

SMILES:

O(Cc1ccccc1)C(=O)N1CCCC1C(=O)NC1CCCCCC1

InChI:

InChI=1/C20H28N2O3/c23-19(21-17-11-6-1-2-7-12-17)18-13-8-14-22(18)20(24)25-15-16-9-4-3-5-10-16/h3-5,9-10,17-18H,1-2,6-8,11-15H2,(H,21,23)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4311 kcal/mol

Physical Properties
Molecular Weight: 344.455 g/mol	logS: -4.21315	SlogP: 3.893	Reactive groups: 0

Topological Properties
Globularity: 0.0772748	Sterimol/B1: 2.68883	Sterimol/B2: 3.42596	Sterimol/B3: 4.4887
Sterimol/B4: 7.44007	Sterimol/L: 18.269

Surface and Volume Properties
Accessible surface: 645.909	Positive charged surface: 457.814	Negative charged surface: 188.095	Volume: 352
Hydrophobic surface: 582.552	Hydrophilic surface: 63.357

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.