MMsINC Database Search


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

MMsINC code: MMs00310976

Type: Neutral
Formula: C₂₁H₂₁N₃O₂

SMILES:

O(C(C)C)c1ccc(cc1OC)\C=C(\C#N)/c1[nH]c2c(n1)cc(cc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.223 kcal/mol

Physical Properties
Molecular Weight: 347.418 g/mol	logS: -5.49974	SlogP: 4.7313	Reactive groups: 0

Topological Properties
Globularity: 0.0260156	Sterimol/B1: 2.69595	Sterimol/B2: 4.16624	Sterimol/B3: 5.24367
Sterimol/B4: 5.42228	Sterimol/L: 19.7675

Surface and Volume Properties
Accessible surface: 643.83	Positive charged surface: 419.885	Negative charged surface: 223.945	Volume: 345
Hydrophobic surface: 501.465	Hydrophilic surface: 142.365

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.