MMsINC Database Search


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MMsINC code: MMs01730087

Type: Neutral
Formula: C₁₉H₂₂N₂O₃

SMILES:

O(CC(O)Cn1c2c(nc1CC)cccc2)c1ccccc1OC

InChI:

InChI=1/C19H22N2O3/c1-3-19-20-15-8-4-5-9-16(15)21(19)12-14(22)13-24-18-11-7-6-10-17(18)23-2/h4-11,14,22H,3,12-13H2,1-2H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.191 kcal/mol

Physical Properties
Molecular Weight: 326.396 g/mol	logS: -3.58521	SlogP: 3.31357	Reactive groups: 0

Topological Properties
Globularity: 0.114592	Sterimol/B1: 2.39342	Sterimol/B2: 4.70427	Sterimol/B3: 4.75124
Sterimol/B4: 8.75134	Sterimol/L: 16.5197

Surface and Volume Properties
Accessible surface: 605.951	Positive charged surface: 408.647	Negative charged surface: 197.304	Volume: 324.5
Hydrophobic surface: 514.548	Hydrophilic surface: 91.403

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.