MMsINC Database Search


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MMsINC code: MMs01111390

Type: Neutral
Formula: C₁₇H₁₉N₃O₃

SMILES:

O(CCOc1ccc(cc1)C)c1ccccc1\C=N\NC(=O)N

InChI:

InChI=1/C17H19N3O3/c1-13-6-8-15(9-7-13)22-10-11-23-16-5-3-2-4-14(16)12-19-20-17(18)21/h2-9,12H,10-11H2,1H3,(H3,18,20,21)/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5471 kcal/mol

Physical Properties
Molecular Weight: 313.357 g/mol	logS: -4.08648	SlogP: 2.45502	Reactive groups: 0

Topological Properties
Globularity: 0.0525963	Sterimol/B1: 3.35063	Sterimol/B2: 3.65504	Sterimol/B3: 4.10192
Sterimol/B4: 5.99251	Sterimol/L: 16.9175

Surface and Volume Properties
Accessible surface: 558.755	Positive charged surface: 359.585	Negative charged surface: 199.17	Volume: 304.25
Hydrophobic surface: 432.753	Hydrophilic surface: 126.002

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.