MMsINC Database Search


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MMsINC code: MMs00257022

Type: Neutral
Formula: C₁₆H₂₀N₂O₄

SMILES:

O(C)c1cc2c(ncc(C(OCC)=O)c2NCCCO)cc1

InChI:

InChI=1/C16H20N2O4/c1-3-22-16(20)13-10-18-14-6-5-11(21-2)9-12(14)15(13)17-7-4-8-19/h5-6,9-10,19H,3-4,7-8H2,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.375 kcal/mol

Physical Properties
Molecular Weight: 304.346 g/mol	logS: -2.52843	SlogP: 2.2144	Reactive groups: 0

Topological Properties
Globularity: 0.0411573	Sterimol/B1: 2.95001	Sterimol/B2: 2.9519	Sterimol/B3: 3.23659
Sterimol/B4: 9.65207	Sterimol/L: 16.7383

Surface and Volume Properties
Accessible surface: 566.662	Positive charged surface: 434.241	Negative charged surface: 128.66	Volume: 294.25
Hydrophobic surface: 419.274	Hydrophilic surface: 147.388

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.