MMsINC Database Search


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MMsINC code: MMs00919880

Type: Neutral
Formula: C₁₇H₂₀N₂O₃

SMILES:

o1nc(cc1-c1ccc(OC)cc1)C(=O)N1CCCCC1C

InChI:

InChI=1/C17H20N2O3/c1-12-5-3-4-10-19(12)17(20)15-11-16(22-18-15)13-6-8-14(21-2)9-7-13/h6-9,11-12H,3-5,10H2,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.883 kcal/mol

Physical Properties
Molecular Weight: 300.358 g/mol	logS: -3.75121	SlogP: 3.3648	Reactive groups: 0

Topological Properties
Globularity: 0.0183193	Sterimol/B1: 2.01022	Sterimol/B2: 3.05097	Sterimol/B3: 3.2682
Sterimol/B4: 6.82842	Sterimol/L: 18.0413

Surface and Volume Properties
Accessible surface: 548.004	Positive charged surface: 383.033	Negative charged surface: 164.971	Volume: 290.375
Hydrophobic surface: 478.231	Hydrophilic surface: 69.773

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.