MMsINC Database Search


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MMsINC code: MMs01320134

Type: Neutral
Formula: C₁₆H₂₂N₂O₂

SMILES:

Oc1ccccc1C(=O)NNC=1CC(CC(C=1)(C)C)C

InChI:

InChI=1/C16H22N2O2/c1-11-8-12(10-16(2,3)9-11)17-18-15(20)13-6-4-5-7-14(13)19/h4-7,10-11,17,19H,8-9H2,1-3H3,(H,18,20)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.122 kcal/mol

Physical Properties
Molecular Weight: 274.364 g/mol	logS: -3.61305	SlogP: 2.9666	Reactive groups: 0

Topological Properties
Globularity: 0.0432516	Sterimol/B1: 2.48163	Sterimol/B2: 3.42544	Sterimol/B3: 3.5806
Sterimol/B4: 6.2925	Sterimol/L: 15.8012

Surface and Volume Properties
Accessible surface: 525.081	Positive charged surface: 342.184	Negative charged surface: 182.897	Volume: 280.625
Hydrophobic surface: 366.443	Hydrophilic surface: 158.638

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.