MMsINC Database Search


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MMsINC code: MMs01355034

Type: Neutral
Formula: C₁₄H₂₀N₂O₃

SMILES:

O(C(=O)c1n(ccc1)C)CC(=O)NC1CCCCC1

InChI:

InChI=1/C14H20N2O3/c1-16-9-5-8-12(16)14(18)19-10-13(17)15-11-6-3-2-4-7-11/h5,8-9,11H,2-4,6-7,10H2,1H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.2044 kcal/mol

Physical Properties
Molecular Weight: 264.325 g/mol	logS: -1.90047	SlogP: 1.99	Reactive groups: 0

Topological Properties
Globularity: 0.0377215	Sterimol/B1: 2.26002	Sterimol/B2: 2.80915	Sterimol/B3: 3.71218
Sterimol/B4: 5.94535	Sterimol/L: 17.1176

Surface and Volume Properties
Accessible surface: 522.355	Positive charged surface: 377.564	Negative charged surface: 144.791	Volume: 262.25
Hydrophobic surface: 419.19	Hydrophilic surface: 103.165

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.