MMsINC Database Search


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MMsINC code: MMs01978402

Type: Neutral
Formula: C₁₄H₁₈N₂O₃

SMILES:

OC(=O)CCC(=O)N1CCN(CC1)c1ccccc1

InChI:

InChI=1/C14H18N2O3/c17-13(6-7-14(18)19)16-10-8-15(9-11-16)12-4-2-1-3-5-12/h1-5H,6-11H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.086 kcal/mol

Physical Properties
Molecular Weight: 262.309 g/mol	logS: -1.28739	SlogP: 1.2	Reactive groups: 0

Topological Properties
Globularity: 0.0599491	Sterimol/B1: 2.42019	Sterimol/B2: 3.34613	Sterimol/B3: 4.41063
Sterimol/B4: 4.83639	Sterimol/L: 16.6117

Surface and Volume Properties
Accessible surface: 496.693	Positive charged surface: 332.384	Negative charged surface: 164.309	Volume: 254.25
Hydrophobic surface: 355.264	Hydrophilic surface: 141.429

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

MMs01978403
IFLAB-ZINC00386704