MMsINC Database Search


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MMsINC code: MMs02083918

Type: Neutral
Formula: C₁₆H₂₂N₂O₂

SMILES:

O=C(N1CCCc2c1cc(NC(=O)CCCC)cc2)C

InChI:

InChI=1/C16H22N2O2/c1-3-4-7-16(20)17-14-9-8-13-6-5-10-18(12(2)19)15(13)11-14/h8-9,11H,3-7,10H2,1-2H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4737 kcal/mol

Physical Properties
Molecular Weight: 274.364 g/mol	logS: -3.31564	SlogP: 3.11437	Reactive groups: 0

Topological Properties
Globularity: 0.0238527	Sterimol/B1: 2.5784	Sterimol/B2: 3.48328	Sterimol/B3: 4.54398
Sterimol/B4: 5.21091	Sterimol/L: 16.9227

Surface and Volume Properties
Accessible surface: 540.342	Positive charged surface: 387.029	Negative charged surface: 153.313	Volume: 279.625
Hydrophobic surface: 443.967	Hydrophilic surface: 96.375

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

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.