MMsINC Database Search


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MMsINC code: MMs00848478

Type: Neutral
Formula: C₁₆H₂₂N₂O₃

SMILES:

OC(=O)CCC(=O)Nc1ccc(N2CCCCCC2)cc1

InChI:

InChI=1/C16H22N2O3/c19-15(9-10-16(20)21)17-13-5-7-14(8-6-13)18-11-3-1-2-4-12-18/h5-8H,1-4,9-12H2,(H,17,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3425 kcal/mol

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

Topological Properties
Globularity: 0.055122	Sterimol/B1: 3.08547	Sterimol/B2: 3.44222	Sterimol/B3: 4.574
Sterimol/B4: 4.64154	Sterimol/L: 18.5162

Surface and Volume Properties
Accessible surface: 549.578	Positive charged surface: 392.128	Negative charged surface: 157.45	Volume: 288.75
Hydrophobic surface: 398.526	Hydrophilic surface: 151.052

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

MMs00848479
CHEMDIV-ZINC00266951