MMsINC Database Search


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MMsINC code: MMs00850566

Type: Neutral
Formula: C₁₇H₂₀N₂O₃

SMILES:

o1nc(cc1-c1ccccc1OC)C(=O)N1CCCCCC1

InChI:

InChI=1/C17H20N2O3/c1-21-15-9-5-4-8-13(15)16-12-14(18-22-16)17(20)19-10-6-2-3-7-11-19/h4-5,8-9,12H,2-3,6-7,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.98 kcal/mol

Physical Properties
Molecular Weight: 300.358 g/mol	logS: -3.62577	SlogP: 3.3664	Reactive groups: 0

Topological Properties
Globularity: 0.0695318	Sterimol/B1: 2.41593	Sterimol/B2: 3.28172	Sterimol/B3: 4.69982
Sterimol/B4: 7.21237	Sterimol/L: 15.9919

Surface and Volume Properties
Accessible surface: 536.636	Positive charged surface: 387.137	Negative charged surface: 149.498	Volume: 291.5
Hydrophobic surface: 491.93	Hydrophilic surface: 44.706

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.