MMsINC Database Search


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MMsINC code: MMs00842551

Type: Neutral
Formula: C₁₆H₂₂N₂O₂

SMILES:

O=C1N(C(C)C)C(CC1)C(=O)NCCc1ccccc1

InChI:

InChI=1/C16H22N2O2/c1-12(2)18-14(8-9-15(18)19)16(20)17-11-10-13-6-4-3-5-7-13/h3-7,12,14H,8-11H2,1-2H3,(H,17,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3748 kcal/mol

Physical Properties
Molecular Weight: 274.364 g/mol	logS: -2.54601	SlogP: 1.74467	Reactive groups: 0

Topological Properties
Globularity: 0.0735794	Sterimol/B1: 2.30064	Sterimol/B2: 2.57325	Sterimol/B3: 4.85088
Sterimol/B4: 6.36359	Sterimol/L: 15.8867

Surface and Volume Properties
Accessible surface: 546.075	Positive charged surface: 364.615	Negative charged surface: 181.46	Volume: 286.25
Hydrophobic surface: 451.105	Hydrophilic surface: 94.97

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.