MMsINC Database Search


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

MMsINC code: MMs00336986

Type: Neutral
Formula: C₂₁H₂₁N₃O₂

SMILES:

O(C(C)C)c1ccc(cc1OCC)\C=C(/C#N)\c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C21H21N3O2/c1-4-25-20-12-15(9-10-19(20)26-14(2)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+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.151 kcal/mol

Physical Properties
Molecular Weight: 347.418 g/mol	logS: -5.35303	SlogP: 4.81298	Reactive groups: 0

Topological Properties
Globularity: 0.025877	Sterimol/B1: 2.4706	Sterimol/B2: 2.75537	Sterimol/B3: 3.9302
Sterimol/B4: 9.5095	Sterimol/L: 18.8768

Surface and Volume Properties
Accessible surface: 652.736	Positive charged surface: 407.329	Negative charged surface: 245.407	Volume: 349
Hydrophobic surface: 490.434	Hydrophilic surface: 162.302

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.