MMsINC Database Search


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MMsINC code: MMs01454194

Type: Neutral
Formula: C₁₆H₂₀N₂O₄

SMILES:

o1nc(C)c(COc2ccc(cc2)C(=O)NCCOC)c1C

InChI:

InChI=1/C16H20N2O4/c1-11-15(12(2)22-18-11)10-21-14-6-4-13(5-7-14)16(19)17-8-9-20-3/h4-7H,8-10H2,1-3H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4077 kcal/mol

Physical Properties
Molecular Weight: 304.346 g/mol	logS: -2.76506	SlogP: 2.51304	Reactive groups: 0

Topological Properties
Globularity: 0.0825621	Sterimol/B1: 2.2587	Sterimol/B2: 3.10516	Sterimol/B3: 6.50354
Sterimol/B4: 6.73031	Sterimol/L: 17.4851

Surface and Volume Properties
Accessible surface: 591.02	Positive charged surface: 390.807	Negative charged surface: 200.213	Volume: 297.75
Hydrophobic surface: 507.295	Hydrophilic surface: 83.725

Pharmacophoric Properties
Hydrogen bond donors: 1	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.