MMsINC Database Search


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

MMsINC code: MMs00998982

Type: Neutral
Formula: C₂₁H₁₇N₃O

SMILES:

O1c2c(C3N(N=C(C3)c3cccnc3)C1c1ccccc1)cccc2

InChI:

InChI=1/C21H17N3O/c1-2-7-15(8-3-1)21-24-19(17-10-4-5-11-20(17)25-21)13-18(23-24)16-9-6-12-22-14-16/h1-12,14,19,21H,13H2/t19-,21+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.25 kcal/mol

Physical Properties
Molecular Weight: 327.387 g/mol	logS: -3.9458	SlogP: 4.5149	Reactive groups: 0

Topological Properties
Globularity: 0.114092	Sterimol/B1: 2.41392	Sterimol/B2: 2.43025	Sterimol/B3: 4.71395
Sterimol/B4: 9.15002	Sterimol/L: 15.8754

Surface and Volume Properties
Accessible surface: 567.825	Positive charged surface: 359.362	Negative charged surface: 208.463	Volume: 320.875
Hydrophobic surface: 526.222	Hydrophilic surface: 41.603

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.