MMsINC Database Search


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MMsINC code: MMs00870445

Type: Neutral
Formula: C₁₆H₂₀N₂O₂

SMILES:

o1nc(-c2ccccc2)c(C(=O)NCCCCC)c1C

InChI:

InChI=1/C16H20N2O2/c1-3-4-8-11-17-16(19)14-12(2)20-18-15(14)13-9-6-5-7-10-13/h5-7,9-10H,3-4,8,11H2,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9711 kcal/mol

Physical Properties
Molecular Weight: 272.348 g/mol	logS: -4.44535	SlogP: 3.57002	Reactive groups: 0

Topological Properties
Globularity: 0.0429652	Sterimol/B1: 2.82049	Sterimol/B2: 3.74099	Sterimol/B3: 5.17981
Sterimol/B4: 7.31712	Sterimol/L: 15.5609

Surface and Volume Properties
Accessible surface: 547.917	Positive charged surface: 332.186	Negative charged surface: 215.731	Volume: 279.875
Hydrophobic surface: 460.121	Hydrophilic surface: 87.796

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.