MMsINC Database Search


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MMsINC code: MMs00372964

Type: Neutral
Formula: C₁₆H₂₂N₂O₂

SMILES:

O=C1N(CC(C1)C(=O)NC(CC)(C)C)c1ccccc1

InChI:

InChI=1/C16H22N2O2/c1-4-16(2,3)17-15(20)12-10-14(19)18(11-12)13-8-6-5-7-9-13/h5-9,12H,4,10-11H2,1-3H3,(H,17,20)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.327 kcal/mol

Physical Properties
Molecular Weight: 274.364 g/mol	logS: -2.62419	SlogP: 2.3443	Reactive groups: 0

Topological Properties
Globularity: 0.0413448	Sterimol/B1: 3.36808	Sterimol/B2: 3.49593	Sterimol/B3: 4.1828
Sterimol/B4: 4.35777	Sterimol/L: 17.3281

Surface and Volume Properties
Accessible surface: 514.534	Positive charged surface: 333.724	Negative charged surface: 180.81	Volume: 282.125
Hydrophobic surface: 402.408	Hydrophilic surface: 112.126

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.