MMsINC Database Search


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MMsINC code: MMs00341311

Type: Neutral
Formula: C₁₆H₂₂N₂O₂

SMILES:

O(C)c1cc2c([nH]cc2CCNC(=O)C(C)(C)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6974 kcal/mol

Physical Properties
Molecular Weight: 274.364 g/mol	logS: -2.54543	SlogP: 2.88127	Reactive groups: 0

Topological Properties
Globularity: 0.0507841	Sterimol/B1: 2.23141	Sterimol/B2: 4.41099	Sterimol/B3: 4.55285
Sterimol/B4: 6.33839	Sterimol/L: 15.4621

Surface and Volume Properties
Accessible surface: 547.915	Positive charged surface: 382.035	Negative charged surface: 161.873	Volume: 284.25
Hydrophobic surface: 407.369	Hydrophilic surface: 140.546

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.