MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00337994

Type: Neutral
Formula: C₂₁H₂₁N₃O₂

SMILES:

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

InChI:

InChI=1/C21H21N3O2/c1-4-14(2)26-19-10-9-15(12-20(19)25-3)11-16(13-22)21-23-17-7-5-6-8-18(17)24-21/h5-12,14H,4H2,1-3H3,(H,23,24)/b16-11-/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.962 kcal/mol

Physical Properties
Molecular Weight: 347.418 g/mol	logS: -5.22759	SlogP: 4.81298	Reactive groups: 0

Topological Properties
Globularity: 0.177553	Sterimol/B1: 3.18515	Sterimol/B2: 3.52333	Sterimol/B3: 5.44559
Sterimol/B4: 8.41119	Sterimol/L: 13.7616

Surface and Volume Properties
Accessible surface: 619.809	Positive charged surface: 406.587	Negative charged surface: 213.222	Volume: 345.25
Hydrophobic surface: 470.244	Hydrophilic surface: 149.565

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.