MMsINC Database Search


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MMsINC code: MMs00177115

Type: Neutral
Formula: C₁₆H₂₂N₂O₂

SMILES:

O=C1N(CC(C1)C(=O)Nc1c(cccc1C)C)C(C)C

InChI:

InChI=1/C16H22N2O2/c1-10(2)18-9-13(8-14(18)19)16(20)17-15-11(3)6-5-7-12(15)4/h5-7,10,13H,8-9H2,1-4H3,(H,17,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0207 kcal/mol

Physical Properties
Molecular Weight: 274.364 g/mol	logS: -2.41615	SlogP: 2.49884	Reactive groups: 0

Topological Properties
Globularity: 0.0599959	Sterimol/B1: 2.33873	Sterimol/B2: 3.39967	Sterimol/B3: 3.71605
Sterimol/B4: 6.70742	Sterimol/L: 15.694

Surface and Volume Properties
Accessible surface: 517.322	Positive charged surface: 342.719	Negative charged surface: 174.603	Volume: 281.75
Hydrophobic surface: 425.706	Hydrophilic surface: 91.616

Pharmacophoric Properties
Hydrogen bond donors: 1	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.