MMsINC Database Search


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MMsINC code: MMs03428496

Type: Neutral
Formula: C₂₀H₁₇N₃O₃

SMILES:

O(C)c1cc(ccc1OC)\C=C/C(=O)C(C#N)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C20H17N3O3/c1-25-18-10-8-13(11-19(18)26-2)7-9-17(24)14(12-21)20-22-15-5-3-4-6-16(15)23-20/h3-11,14H,1-2H3,(H,22,23)/b9-7-/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.619 kcal/mol

Physical Properties
Molecular Weight: 347.374 g/mol	logS: -4.62919	SlogP: 3.46978	Reactive groups: 1

Topological Properties
Globularity: 0.215365	Sterimol/B1: 2.48401	Sterimol/B2: 4.1157	Sterimol/B3: 6.51258
Sterimol/B4: 8.83993	Sterimol/L: 14.7396

Surface and Volume Properties
Accessible surface: 615.093	Positive charged surface: 394.92	Negative charged surface: 220.173	Volume: 332.375
Hydrophobic surface: 489.433	Hydrophilic surface: 125.66

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.