MMsINC Database Search


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MMsINC code: MMs03391223

Type: Neutral
Formula: C₁₁H₁₈N₂O₂

SMILES:

O(C(=O)Cc1[nH]c(nc1)C(C)(C)C)CC

InChI:

InChI=1/C11H18N2O2/c1-5-15-9(14)6-8-7-12-10(13-8)11(2,3)4/h7H,5-6H2,1-4H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.8135 kcal/mol

Physical Properties
Molecular Weight: 210.277 g/mol	logS: -1.51003	SlogP: 1.81277	Reactive groups: 1

Topological Properties
Globularity: 0.079029	Sterimol/B1: 3.17009	Sterimol/B2: 3.3715	Sterimol/B3: 3.40517
Sterimol/B4: 4.6124	Sterimol/L: 14.9361

Surface and Volume Properties
Accessible surface: 467.534	Positive charged surface: 347.86	Negative charged surface: 119.674	Volume: 217
Hydrophobic surface: 326.674	Hydrophilic surface: 140.86

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.