MMsINC Database Search


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

MMsINC code: MMs02664714

Type: Neutral
Formula: C₂₁H₁₆N₂O₂

SMILES:

O1c2c(c3cc(O)ccc3cc2)C(C(C#N)=C1N)c1ccc(cc1)C

InChI:

InChI=1/C21H16N2O2/c1-12-2-4-14(5-3-12)19-17(11-22)21(23)25-18-9-7-13-6-8-15(24)10-16(13)20(18)19/h2-10,19,24H,23H2,1H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5111 kcal/mol

Physical Properties
Molecular Weight: 328.371 g/mol	logS: -6.2773	SlogP: 4.072	Reactive groups: 0

Topological Properties
Globularity: 0.277818	Sterimol/B1: 2.54921	Sterimol/B2: 3.05347	Sterimol/B3: 6.33312
Sterimol/B4: 8.85353	Sterimol/L: 12.6716

Surface and Volume Properties
Accessible surface: 556.721	Positive charged surface: 309.505	Negative charged surface: 238.901	Volume: 313.125
Hydrophobic surface: 385.974	Hydrophilic surface: 170.747

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