MMsINC Database Search


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MMsINC code: MMs00897217

Type: Neutral
Formula: C₁₆H₂₂N₂O₃

SMILES:

O=C(C(=O)NCCCCCC)c1ccccc1NC(=O)C

InChI:

InChI=1/C16H22N2O3/c1-3-4-5-8-11-17-16(21)15(20)13-9-6-7-10-14(13)18-12(2)19/h6-7,9-10H,3-5,8,11H2,1-2H3,(H,17,21)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1875 kcal/mol

Physical Properties
Molecular Weight: 290.363 g/mol	logS: -4.14645	SlogP: 2.5242	Reactive groups: 0

Topological Properties
Globularity: 0.0123142	Sterimol/B1: 2.4217	Sterimol/B2: 2.70093	Sterimol/B3: 4.49791
Sterimol/B4: 6.37834	Sterimol/L: 18.5298

Surface and Volume Properties
Accessible surface: 587.492	Positive charged surface: 401.733	Negative charged surface: 185.759	Volume: 292.875
Hydrophobic surface: 452.855	Hydrophilic surface: 134.637

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.