MMsINC Database Search


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MMsINC code: MMs00628012

Type: Neutral
Formula: C₁₆H₂₄N₂O₂

SMILES:

O=C(Nc1cc(NC(=O)CC(C)C)ccc1)CC(C)C

InChI:

InChI=1/C16H24N2O2/c1-11(2)8-15(19)17-13-6-5-7-14(10-13)18-16(20)9-12(3)4/h5-7,10-12H,8-9H2,1-4H3,(H,17,19)(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5596 kcal/mol

Physical Properties
Molecular Weight: 276.38 g/mol	logS: -4.2682	SlogP: 3.6558	Reactive groups: 0

Topological Properties
Globularity: 0.0361659	Sterimol/B1: 2.6163	Sterimol/B2: 2.66329	Sterimol/B3: 4.0418
Sterimol/B4: 7.39676	Sterimol/L: 17.4892

Surface and Volume Properties
Accessible surface: 570.349	Positive charged surface: 397.956	Negative charged surface: 172.393	Volume: 291.375
Hydrophobic surface: 418.4	Hydrophilic surface: 151.949

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.