MMsINC Database Search


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

MMsINC code: MMs01755094

Type: Tautomer
Formula: C₂₃H₁₉N₃

SMILES:

n1c2c(n(C)c1NCc1c3c(cc4c1cccc4)cccc3)cccc2

InChI:

InChI=1/C23H19N3/c1-26-22-13-7-6-12-21(22)25-23(26)24-15-20-18-10-4-2-8-16(18)14-17-9-3-5-11-19(17)20/h2-14H,15H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3568 kcal/mol

Physical Properties
Molecular Weight: 337.426 g/mol	logS: -7.62045	SlogP: 6.1174	Reactive groups: 0

Topological Properties
Globularity: 0.102302	Sterimol/B1: 2.03006	Sterimol/B2: 6.00713	Sterimol/B3: 6.04443
Sterimol/B4: 6.79339	Sterimol/L: 15.969

Surface and Volume Properties
Accessible surface: 607.319	Positive charged surface: 349.051	Negative charged surface: 238.69	Volume: 343.375
Hydrophobic surface: 570.743	Hydrophilic surface: 36.576

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: 0

search links for this molecule:

Parent related molecule:

MMs01755093
IBS-ZINC00554527