MMsINC Database Search


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

MMsINC code: MMs02347481

Type: Neutral
Formula: C₂₂H₁₉N₃

SMILES:

n1c2c(ccc1CN(Nc1ccccc1)c1ccccc1)cccc2

InChI:

InChI=1/C22H19N3/c1-3-10-19(11-4-1)24-25(21-12-5-2-6-13-21)17-20-16-15-18-9-7-8-14-22(18)23-20/h1-16,24H,17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.869 kcal/mol

Physical Properties
Molecular Weight: 325.415 g/mol	logS: -5.10586	SlogP: 5.5349	Reactive groups: 0

Topological Properties
Globularity: 0.0883875	Sterimol/B1: 3.1571	Sterimol/B2: 3.30379	Sterimol/B3: 4.44501
Sterimol/B4: 8.44983	Sterimol/L: 16.3169

Surface and Volume Properties
Accessible surface: 596.404	Positive charged surface: 337.349	Negative charged surface: 253.04	Volume: 333.625
Hydrophobic surface: 564.071	Hydrophilic surface: 32.333

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.