MMsINC Database Search


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MMsINC code: MMs00077790

Type: Neutral
Formula: C₁₆H₂₂N₂O₂

SMILES:

O=C1N(CC(C1)C(=O)NCC(C)C)c1ccc(cc1)C

InChI:

InChI=1/C16H22N2O2/c1-11(2)9-17-16(20)13-8-15(19)18(10-13)14-6-4-12(3)5-7-14/h4-7,11,13H,8-10H2,1-3H3,(H,17,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9838 kcal/mol

Physical Properties
Molecular Weight: 274.364 g/mol	logS: -2.64546	SlogP: 2.12012	Reactive groups: 0

Topological Properties
Globularity: 0.0736283	Sterimol/B1: 2.75367	Sterimol/B2: 3.52019	Sterimol/B3: 4.30659
Sterimol/B4: 5.97533	Sterimol/L: 16.9414

Surface and Volume Properties
Accessible surface: 547.385	Positive charged surface: 361.337	Negative charged surface: 186.048	Volume: 282.625
Hydrophobic surface: 441.842	Hydrophilic surface: 105.543

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.