MMsINC Database Search


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MMsINC code: MMs00095745

Type: Neutral
Formula: C₁₆H₂₂N₂O₃

SMILES:

OC(=O)CCCC(=O)Nc1ccc(N2CCCCC2)cc1

InChI:

InChI=1/C16H22N2O3/c19-15(5-4-6-16(20)21)17-13-7-9-14(10-8-13)18-11-2-1-3-12-18/h7-10H,1-6,11-12H2,(H,17,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8737 kcal/mol

Physical Properties
Molecular Weight: 290.363 g/mol	logS: -2.22998	SlogP: 2.8703	Reactive groups: 0

Topological Properties
Globularity: 0.0243141	Sterimol/B1: 2.83138	Sterimol/B2: 3.25331	Sterimol/B3: 3.65115
Sterimol/B4: 4.84964	Sterimol/L: 19.523

Surface and Volume Properties
Accessible surface: 560.685	Positive charged surface: 400.082	Negative charged surface: 160.602	Volume: 286.375
Hydrophobic surface: 408.962	Hydrophilic surface: 151.723

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00095746
ASINEX-ZINC00236003