MMsINC Database Search


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MMsINC code: MMs00593142

Type: Neutral
Formula: C₁₇H₂₀N₂O₃

SMILES:

O(CC)c1cc(ccc1OCC)C(=O)Nc1nc(ccc1)C

InChI:

InChI=1/C17H20N2O3/c1-4-21-14-10-9-13(11-15(14)22-5-2)17(20)19-16-8-6-7-12(3)18-16/h6-11H,4-5H2,1-3H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9907 kcal/mol

Physical Properties
Molecular Weight: 300.358 g/mol	logS: -3.47656	SlogP: 3.43972	Reactive groups: 0

Topological Properties
Globularity: 0.0105507	Sterimol/B1: 2.43586	Sterimol/B2: 2.44989	Sterimol/B3: 2.5122
Sterimol/B4: 8.72432	Sterimol/L: 16.9757

Surface and Volume Properties
Accessible surface: 591.407	Positive charged surface: 395.191	Negative charged surface: 196.216	Volume: 299
Hydrophobic surface: 483.024	Hydrophilic surface: 108.383

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.