MMsINC Database Search


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MMsINC code: MMs00277589

Type: Neutral
Formula: C₁₅H₂₂N₂O₃

SMILES:

O(C)c1cc(ccc1OC)\C=N\NC(=O)CCCCC

InChI:

InChI=1/C15H22N2O3/c1-4-5-6-7-15(18)17-16-11-12-8-9-13(19-2)14(10-12)20-3/h8-11H,4-7H2,1-3H3,(H,17,18)/b16-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5371 kcal/mol

Physical Properties
Molecular Weight: 278.352 g/mol	logS: -3.6258	SlogP: 2.7342	Reactive groups: 0

Topological Properties
Globularity: 0.00935248	Sterimol/B1: 2.37568	Sterimol/B2: 2.37666	Sterimol/B3: 4.59915
Sterimol/B4: 4.93912	Sterimol/L: 19.6171

Surface and Volume Properties
Accessible surface: 583.415	Positive charged surface: 455.107	Negative charged surface: 128.309	Volume: 287.25
Hydrophobic surface: 462.466	Hydrophilic surface: 120.949

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.