MMsINC Database Search


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MMsINC code: MMs00916335

Type: Neutral
Formula: C₁₆H₂₄N₂O₂

SMILES:

O=C(NCC(C)C)c1ccc(NC(=O)C(C)(C)C)cc1

InChI:

InChI=1/C16H24N2O2/c1-11(2)10-17-14(19)12-6-8-13(9-7-12)18-15(20)16(3,4)5/h6-9,11H,10H2,1-5H3,(H,17,19)(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3753 kcal/mol

Physical Properties
Molecular Weight: 276.38 g/mol	logS: -3.07652	SlogP: 3.057	Reactive groups: 0

Topological Properties
Globularity: 0.0318788	Sterimol/B1: 2.88324	Sterimol/B2: 3.82669	Sterimol/B3: 3.95217
Sterimol/B4: 4.11371	Sterimol/L: 18.1001

Surface and Volume Properties
Accessible surface: 557.987	Positive charged surface: 367.701	Negative charged surface: 190.286	Volume: 293.125
Hydrophobic surface: 400.985	Hydrophilic surface: 157.002

Pharmacophoric Properties
Hydrogen bond donors: 2	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.