MMsINC Database Search


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MMsINC code: MMs00520372

Type: Neutral
Formula: C₁₉H₂₄N₂O₃

SMILES:

O1C2(CCCCC2)C(O)(N(CCc2c3c([nH]c2)cccc3)C1=O)C

InChI:

InChI=1/C19H24N2O3/c1-18(23)19(10-5-2-6-11-19)24-17(22)21(18)12-9-14-13-20-16-8-4-3-7-15(14)16/h3-4,7-8,13,20,23H,2,5-6,9-12H2,1H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7336 kcal/mol

Physical Properties
Molecular Weight: 328.412 g/mol	logS: -3.65382	SlogP: 3.57397	Reactive groups: 0

Topological Properties
Globularity: 0.0689582	Sterimol/B1: 2.44601	Sterimol/B2: 3.24279	Sterimol/B3: 5.20639
Sterimol/B4: 6.23715	Sterimol/L: 16.97

Surface and Volume Properties
Accessible surface: 560.982	Positive charged surface: 364.81	Negative charged surface: 191.722	Volume: 320.875
Hydrophobic surface: 433.138	Hydrophilic surface: 127.844

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.