MMsINC Database Search


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MMsINC code: MMs01261922

Type: Neutral
Formula: C₁₈H₂₂N₂O₃

SMILES:

O(C(=O)c1c2c(nc(CCC)c1CC)cccc2)CC(=O)NC

InChI:

InChI=1/C18H22N2O3/c1-4-8-14-12(5-2)17(18(22)23-11-16(21)19-3)13-9-6-7-10-15(13)20-14/h6-7,9-10H,4-5,8,11H2,1-3H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1897 kcal/mol

Physical Properties
Molecular Weight: 314.385 g/mol	logS: -4.23379	SlogP: 2.65244	Reactive groups: 0

Topological Properties
Globularity: 0.139914	Sterimol/B1: 2.25082	Sterimol/B2: 2.47706	Sterimol/B3: 5.88275
Sterimol/B4: 9.79406	Sterimol/L: 16.0082

Surface and Volume Properties
Accessible surface: 594.321	Positive charged surface: 399.889	Negative charged surface: 189.253	Volume: 314.25
Hydrophobic surface: 452.929	Hydrophilic surface: 141.392

Pharmacophoric Properties
Hydrogen bond donors: 1	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.