MMsINC Database Search


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

MMsINC code: MMs00098288

Type: Neutral
Formula: C₂₂H₁₉N₃

SMILES:

n1c(c2cc(ccc2nc1Nc1cc(ccc1)C)C)-c1ccccc1

InChI:

InChI=1/C22H19N3/c1-15-7-6-10-18(13-15)23-22-24-20-12-11-16(2)14-19(20)21(25-22)17-8-4-3-5-9-17/h3-14H,1-2H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8625 kcal/mol

Physical Properties
Molecular Weight: 325.415 g/mol	logS: -7.6995	SlogP: 5.65724	Reactive groups: 0

Topological Properties
Globularity: 0.0473381	Sterimol/B1: 2.3462	Sterimol/B2: 4.23546	Sterimol/B3: 4.81988
Sterimol/B4: 6.62381	Sterimol/L: 16.1487

Surface and Volume Properties
Accessible surface: 593.929	Positive charged surface: 344.508	Negative charged surface: 242.061	Volume: 331.375
Hydrophobic surface: 540.575	Hydrophilic surface: 53.354

Pharmacophoric Properties
Hydrogen bond donors: 1	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.