MMsINC Database Search


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MMsINC code: MMs00881925

Type: Neutral
Formula: C₁₄H₂₂N₂O₂

SMILES:

o1nc(cc1CC(C)C)C(=O)NC1CCCCC1

InChI:

InChI=1/C14H22N2O2/c1-10(2)8-12-9-13(16-18-12)14(17)15-11-6-4-3-5-7-11/h9-11H,3-8H2,1-2H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.5843 kcal/mol

Physical Properties
Molecular Weight: 250.342 g/mol	logS: -3.34702	SlogP: 2.93557	Reactive groups: 0

Topological Properties
Globularity: 0.0352227	Sterimol/B1: 2.1366	Sterimol/B2: 3.12119	Sterimol/B3: 3.17393
Sterimol/B4: 5.09233	Sterimol/L: 16.9554

Surface and Volume Properties
Accessible surface: 517.832	Positive charged surface: 365.745	Negative charged surface: 152.087	Volume: 259.625
Hydrophobic surface: 402.407	Hydrophilic surface: 115.425

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.