MMsINC Database Search


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

MMsINC code: MMs00855276

Type: Neutral
Formula: C₂₁H₁₉N₃O

SMILES:

Oc1ccc2c(cccc2)c1CNc1nc2c(n1CC=C)cccc2

InChI:

InChI=1/C21H19N3O/c1-2-13-24-19-10-6-5-9-18(19)23-21(24)22-14-17-16-8-4-3-7-15(16)11-12-20(17)25/h2-12,25H,1,13-14H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0227 kcal/mol

Physical Properties
Molecular Weight: 329.403 g/mol	logS: -5.87685	SlogP: 5.226	Reactive groups: 0

Topological Properties
Globularity: 0.155747	Sterimol/B1: 2.43811	Sterimol/B2: 2.57551	Sterimol/B3: 5.88691
Sterimol/B4: 7.89855	Sterimol/L: 16.1355

Surface and Volume Properties
Accessible surface: 594.682	Positive charged surface: 344.718	Negative charged surface: 241.226	Volume: 330
Hydrophobic surface: 473.41	Hydrophilic surface: 121.272

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.