MMsINC Database Search


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MMsINC code: MMs00382801

Type: Neutral
Formula: C₂₀H₁₇N₃O₃

SMILES:

O(C(=O)CC)c1ccc(cc1OC)\C=C(\C#N)/c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C20H17N3O3/c1-3-19(24)26-17-9-8-13(11-18(17)25-2)10-14(12-21)20-22-15-6-4-5-7-16(15)23-20/h4-11H,3H2,1-2H3,(H,22,23)/b14-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.923 kcal/mol

Physical Properties
Molecular Weight: 347.374 g/mol	logS: -4.87631	SlogP: 3.95108	Reactive groups: 0

Topological Properties
Globularity: 0.100978	Sterimol/B1: 2.54782	Sterimol/B2: 3.92195	Sterimol/B3: 5.41111
Sterimol/B4: 7.65409	Sterimol/L: 15.958

Surface and Volume Properties
Accessible surface: 611.96	Positive charged surface: 387.441	Negative charged surface: 224.519	Volume: 331.375
Hydrophobic surface: 456.425	Hydrophilic surface: 155.535

Pharmacophoric Properties
Hydrogen bond donors: 2	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.