MMsINC Database Search


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MMsINC code: MMs01042331

Type: Neutral
Formula: C₁₄H₂₂N₂O₂

SMILES:

O=C(C)c1[nH]c(C)c(C(=O)NCCC(C)C)c1C

InChI:

InChI=1/C14H22N2O2/c1-8(2)6-7-15-14(18)12-9(3)13(11(5)17)16-10(12)4/h8,16H,6-7H2,1-5H3,(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.8637 kcal/mol

Physical Properties
Molecular Weight: 250.342 g/mol	logS: -2.4727	SlogP: 2.61004	Reactive groups: 0

Topological Properties
Globularity: 0.062978	Sterimol/B1: 2.07544	Sterimol/B2: 3.53083	Sterimol/B3: 3.92987
Sterimol/B4: 7.23929	Sterimol/L: 16.2037

Surface and Volume Properties
Accessible surface: 527.43	Positive charged surface: 349.078	Negative charged surface: 178.352	Volume: 265.75
Hydrophobic surface: 391.005	Hydrophilic surface: 136.425

Pharmacophoric Properties
Hydrogen bond donors: 2	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.