MMsINC Database Search


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MMsINC code: MMs00103010

Type: Neutral
Formula: C₁₇H₂₀N₂O₃

SMILES:

O(CC)c1cc(ccc1OCC)C(=O)NCc1ncccc1

InChI:

InChI=1/C17H20N2O3/c1-3-21-15-9-8-13(11-16(15)22-4-2)17(20)19-12-14-7-5-6-10-18-14/h5-11H,3-4,12H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1683 kcal/mol

Physical Properties
Molecular Weight: 300.358 g/mol	logS: -2.94887	SlogP: 3.0754	Reactive groups: 0

Topological Properties
Globularity: 0.0349681	Sterimol/B1: 2.57074	Sterimol/B2: 3.41467	Sterimol/B3: 3.82575
Sterimol/B4: 9.34432	Sterimol/L: 16.3335

Surface and Volume Properties
Accessible surface: 601.768	Positive charged surface: 413.746	Negative charged surface: 188.023	Volume: 300.75
Hydrophobic surface: 484.163	Hydrophilic surface: 117.605

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.