MMsINC Database Search


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MMsINC code: MMs00984035

Type: Neutral
Formula: C₁₄H₂₂N₂O₃

SMILES:

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

InChI:

InChI=1/C14H22N2O3/c1-6-15-13(17)11-9(4)12(14(18)19-8-3)16(7-2)10(11)5/h6-8H2,1-5H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.3875 kcal/mol

Physical Properties
Molecular Weight: 266.341 g/mol	logS: -1.85838	SlogP: 2.31764	Reactive groups: 0

Topological Properties
Globularity: 0.072573	Sterimol/B1: 2.1208	Sterimol/B2: 4.37446	Sterimol/B3: 4.96972
Sterimol/B4: 5.08152	Sterimol/L: 16.3633

Surface and Volume Properties
Accessible surface: 529.738	Positive charged surface: 372.228	Negative charged surface: 157.51	Volume: 274.25
Hydrophobic surface: 393.647	Hydrophilic surface: 136.091

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.