MMsINC Database Search


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MMsINC code: MMs00338229

Type: Neutral
Formula: C₁₉H₂₁N₃O₃

SMILES:

O(CC(O)Cn1c2c(nc1C)cccc2)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C19H21N3O3/c1-13-20-18-5-3-4-6-19(18)22(13)11-16(24)12-25-17-9-7-15(8-10-17)21-14(2)23/h3-10,16,24H,11-12H2,1-2H3,(H,21,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6127 kcal/mol

Physical Properties
Molecular Weight: 339.395 g/mol	logS: -3.54251	SlogP: 3.00942	Reactive groups: 0

Topological Properties
Globularity: 0.0373597	Sterimol/B1: 2.11951	Sterimol/B2: 3.76483	Sterimol/B3: 3.85666
Sterimol/B4: 8.42976	Sterimol/L: 19.7642

Surface and Volume Properties
Accessible surface: 618.911	Positive charged surface: 375.176	Negative charged surface: 243.736	Volume: 330.5
Hydrophobic surface: 508.749	Hydrophilic surface: 110.162

Pharmacophoric Properties
Hydrogen bond donors: 2	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.