MMsINC Database Search


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MMsINC code: MMs00628812

Type: Neutral
Formula: C₁₆H₂₄N₂O₂

SMILES:

O=C(Nc1ccc(NC(=O)CC(C)C)cc1)CC(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3055 kcal/mol

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

Topological Properties
Globularity: 0.0331103	Sterimol/B1: 2.81168	Sterimol/B2: 3.22084	Sterimol/B3: 3.88512
Sterimol/B4: 6.07732	Sterimol/L: 17.9418

Surface and Volume Properties
Accessible surface: 563.73	Positive charged surface: 397.482	Negative charged surface: 166.248	Volume: 291
Hydrophobic surface: 413.303	Hydrophilic surface: 150.427

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.