MMsINC Database Search


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MMsINC code: MMs00093831

Type: Neutral
Formula: C₁₆H₂₂N₂O₂

SMILES:

O=C1N(CC(C1)C(=O)NCCC(C)C)c1ccccc1

InChI:

InChI=1/C16H22N2O2/c1-12(2)8-9-17-16(20)13-10-15(19)18(11-13)14-6-4-3-5-7-14/h3-7,12-13H,8-11H2,1-2H3,(H,17,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.1751 kcal/mol

Physical Properties
Molecular Weight: 274.364 g/mol	logS: -3.00021	SlogP: 2.2018	Reactive groups: 0

Topological Properties
Globularity: 0.032884	Sterimol/B1: 1.969	Sterimol/B2: 3.45954	Sterimol/B3: 4.82549
Sterimol/B4: 4.83758	Sterimol/L: 18.6711

Surface and Volume Properties
Accessible surface: 545.225	Positive charged surface: 361.893	Negative charged surface: 183.331	Volume: 283
Hydrophobic surface: 426.28	Hydrophilic surface: 118.945

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.