MMsINC Database Search


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MMsINC code: MMs00330123

Type: Neutral
Formula: C₁₉H₂₁N₃O₄

SMILES:

O(CC(O)Cn1c2c(nc1CO)cccc2)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C19H21N3O4/c1-13(24)20-14-6-8-16(9-7-14)26-12-15(25)10-22-18-5-3-2-4-17(18)21-19(22)11-23/h2-9,15,23,25H,10-12H2,1H3,(H,20,24)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7992 kcal/mol

Physical Properties
Molecular Weight: 355.394 g/mol	logS: -3.15306	SlogP: 2.4597	Reactive groups: 0

Topological Properties
Globularity: 0.0396997	Sterimol/B1: 3.66378	Sterimol/B2: 4.01037	Sterimol/B3: 5.33945
Sterimol/B4: 5.68039	Sterimol/L: 19.9949

Surface and Volume Properties
Accessible surface: 627.826	Positive charged surface: 400.268	Negative charged surface: 227.558	Volume: 336.375
Hydrophobic surface: 470.257	Hydrophilic surface: 157.569

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.