MMsINC Database Search


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MMsINC code: MMs00920451

Type: Neutral
Formula: C₁₆H₂₀N₂O₂

SMILES:

o1nc(cc1CC(C)C)C(=O)NCCc1ccccc1

InChI:

InChI=1/C16H20N2O2/c1-12(2)10-14-11-15(18-20-14)16(19)17-9-8-13-6-4-3-5-7-13/h3-7,11-12H,8-10H2,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6634 kcal/mol

Physical Properties
Molecular Weight: 272.348 g/mol	logS: -3.70525	SlogP: 2.84554	Reactive groups: 0

Topological Properties
Globularity: 0.030645	Sterimol/B1: 3.05859	Sterimol/B2: 3.58017	Sterimol/B3: 3.68289
Sterimol/B4: 3.7428	Sterimol/L: 18.9735

Surface and Volume Properties
Accessible surface: 560.566	Positive charged surface: 347.59	Negative charged surface: 212.976	Volume: 277.5
Hydrophobic surface: 437.548	Hydrophilic surface: 123.018

Pharmacophoric Properties
Hydrogen bond donors: 1	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.