MMsINC Database Search


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

MMsINC code: MMs01968039

Type: Neutral
Formula: C₂₃H₁₉N₃O

SMILES:

O=C1Nc2n(nc(c2C(C1)c1cc2c(cc1)cccc2)C)-c1ccccc1

InChI:

InChI=1/C23H19N3O/c1-15-22-20(18-12-11-16-7-5-6-8-17(16)13-18)14-21(27)24-23(22)26(25-15)19-9-3-2-4-10-19/h2-13,20H,14H2,1H3,(H,24,27)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.454 kcal/mol

Physical Properties
Molecular Weight: 353.425 g/mol	logS: -5.95166	SlogP: 4.80802	Reactive groups: 0

Topological Properties
Globularity: 0.0689417	Sterimol/B1: 2.55772	Sterimol/B2: 2.72095	Sterimol/B3: 5.2889
Sterimol/B4: 7.37801	Sterimol/L: 18.1446

Surface and Volume Properties
Accessible surface: 590.18	Positive charged surface: 321.474	Negative charged surface: 262.458	Volume: 344.375
Hydrophobic surface: 517.107	Hydrophilic surface: 73.073

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.