MMsINC Database Search


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MMsINC code: MMs03514341

Type: Neutral
Formula: C₁₉H₂₃N₃O₃

SMILES:

O(C(C)C)c1cc(OC(C)C)ccc1\C=N\NC(=O)c1cccnc1

InChI:

InChI=1/C19H23N3O3/c1-13(2)24-17-8-7-15(18(10-17)25-14(3)4)12-21-22-19(23)16-6-5-9-20-11-16/h5-14H,1-4H3,(H,22,23)/b21-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.457 kcal/mol

Physical Properties
Molecular Weight: 341.411 g/mol	logS: -3.68961	SlogP: 3.4199	Reactive groups: 0

Topological Properties
Globularity: 0.0263108	Sterimol/B1: 2.27466	Sterimol/B2: 3.02146	Sterimol/B3: 4.30707
Sterimol/B4: 7.37431	Sterimol/L: 19.637

Surface and Volume Properties
Accessible surface: 629.326	Positive charged surface: 446.705	Negative charged surface: 182.621	Volume: 339.375
Hydrophobic surface: 470.277	Hydrophilic surface: 159.049

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.