MMsINC Database Search


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MMsINC code: MMs00921773

Type: Neutral
Formula: C₁₈H₂₈N₂O₃

SMILES:

O(C(=O)c1n(CC)c(C)c(C(=O)NC2CCCCC2)c1C)CC

InChI:

InChI=1/C18H28N2O3/c1-5-20-13(4)15(12(3)16(20)18(22)23-6-2)17(21)19-14-10-8-7-9-11-14/h14H,5-11H2,1-4H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.2807 kcal/mol

Physical Properties
Molecular Weight: 320.433 g/mol	logS: -3.00231	SlogP: 3.63044	Reactive groups: 0

Topological Properties
Globularity: 0.0488994	Sterimol/B1: 2.41435	Sterimol/B2: 2.58894	Sterimol/B3: 4.82985
Sterimol/B4: 6.67041	Sterimol/L: 18.2548

Surface and Volume Properties
Accessible surface: 593.773	Positive charged surface: 428.477	Negative charged surface: 165.296	Volume: 331
Hydrophobic surface: 481.512	Hydrophilic surface: 112.261

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