MMsINC Database Search


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MMsINC code: MMs00783141

Type: Neutral
Formula: C₁₁H₁₈N₂O₂

SMILES:

o1nc(cc1C)C(=O)NC(C(C)(C)C)C

InChI:

InChI=1/C11H18N2O2/c1-7-6-9(13-15-7)10(14)12-8(2)11(3,4)5/h6,8H,1-5H3,(H,12,14)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6885 kcal/mol

Physical Properties
Molecular Weight: 210.277 g/mol	logS: -1.9034	SlogP: 2.14742	Reactive groups: 0

Topological Properties
Globularity: 0.0860469	Sterimol/B1: 3.40248	Sterimol/B2: 3.57032	Sterimol/B3: 3.61553
Sterimol/B4: 4.38122	Sterimol/L: 14.0575

Surface and Volume Properties
Accessible surface: 438.639	Positive charged surface: 258.292	Negative charged surface: 180.347	Volume: 218
Hydrophobic surface: 310.075	Hydrophilic surface: 128.564

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.