MMsINC Database Search


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

MMsINC code: MMs00832929

Type: Neutral
Formula: C₂₂H₁₉N₃

SMILES:

n1c(nc2c(cccc2)c1Nc1cc(ccc1)C)-c1cc(ccc1)C

InChI:

InChI=1/C22H19N3/c1-15-7-5-9-17(13-15)21-24-20-12-4-3-11-19(20)22(25-21)23-18-10-6-8-16(2)14-18/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)=87.1974 kcal/mol

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

Topological Properties
Globularity: 0.0332828	Sterimol/B1: 3.02175	Sterimol/B2: 3.59267	Sterimol/B3: 3.75984
Sterimol/B4: 9.4734	Sterimol/L: 15.8588

Surface and Volume Properties
Accessible surface: 594.515	Positive charged surface: 338.646	Negative charged surface: 245.615	Volume: 332.875
Hydrophobic surface: 552.407	Hydrophilic surface: 42.108

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.