MMsINC Database Search


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MMsINC code: MMs00881930

Type: Neutral
Formula: C₁₁H₁₈N₂O₂

SMILES:

o1nc(cc1CC(C)C)C(=O)NC(C)C

InChI:

InChI=1/C11H18N2O2/c1-7(2)5-9-6-10(13-15-9)11(14)12-8(3)4/h6-8H,5H2,1-4H3,(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.4508 kcal/mol

Physical Properties
Molecular Weight: 210.277 g/mol	logS: -2.5303	SlogP: 2.01127	Reactive groups: 0

Topological Properties
Globularity: 0.0422076	Sterimol/B1: 2.05642	Sterimol/B2: 2.91475	Sterimol/B3: 3.18444
Sterimol/B4: 5.01985	Sterimol/L: 14.8848

Surface and Volume Properties
Accessible surface: 464.924	Positive charged surface: 306.476	Negative charged surface: 158.448	Volume: 219.875
Hydrophobic surface: 305.672	Hydrophilic surface: 159.252

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.