MMsINC Database Search


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MMsINC code: MMs00439371

Type: Neutral
Formula: C₂₁H₁₇N₃O₂

SMILES:

O(CC)c1cc(ccc1OCC#C)\C=C(\C#N)/c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C21H17N3O2/c1-3-11-26-19-10-9-15(13-20(19)25-4-2)12-16(14-22)21-23-17-7-5-6-8-18(17)24-21/h1,5-10,12-13H,4,11H2,2H3,(H,23,24)/b16-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.657 kcal/mol

Physical Properties
Molecular Weight: 343.386 g/mol	logS: -5.61726	SlogP: 4.03779	Reactive groups: 0

Topological Properties
Globularity: 0.144877	Sterimol/B1: 2.27068	Sterimol/B2: 4.88353	Sterimol/B3: 5.60539
Sterimol/B4: 8.90407	Sterimol/L: 14.9348

Surface and Volume Properties
Accessible surface: 630.861	Positive charged surface: 350.443	Negative charged surface: 280.418	Volume: 338.375
Hydrophobic surface: 468.434	Hydrophilic surface: 162.427

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.