MMsINC Database Search


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MMsINC code: MMs00364482

Type: Neutral
Formula: C₂₁H₂₁N₃O₂

SMILES:

O(CC)c1cc(ccc1OCC)\C=C(/C#N)\c1[nH]c2c(n1)cc(cc2)C

InChI:

InChI=1/C21H21N3O2/c1-4-25-19-9-7-15(12-20(19)26-5-2)11-16(13-22)21-23-17-8-6-14(3)10-18(17)24-21/h6-12H,4-5H2,1-3H3,(H,23,24)/b16-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2607 kcal/mol

Physical Properties
Molecular Weight: 347.418 g/mol	logS: -5.49974	SlogP: 4.7329	Reactive groups: 0

Topological Properties
Globularity: 0.018922	Sterimol/B1: 2.63372	Sterimol/B2: 2.83941	Sterimol/B3: 3.8214
Sterimol/B4: 8.71841	Sterimol/L: 19.5817

Surface and Volume Properties
Accessible surface: 660.698	Positive charged surface: 426.156	Negative charged surface: 234.542	Volume: 347.375
Hydrophobic surface: 512.637	Hydrophilic surface: 148.061

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.