MMsINC Database Search


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

MMsINC code: MMs00571119

Type: Neutral
Formula: C₂₄H₂₀N₄

SMILES:

n12nc(cc1-c1c(NC2c2cc3c4c(n(c3cc2)C)cccc4)cccc1)C

InChI:

InChI=1/C24H20N4/c1-15-13-23-18-8-3-5-9-20(18)25-24(28(23)26-15)16-11-12-22-19(14-16)17-7-4-6-10-21(17)27(22)2/h3-14,24-25H,1-2H3/t24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.755 kcal/mol

Physical Properties
Molecular Weight: 364.452 g/mol	logS: -6.04802	SlogP: 5.93052	Reactive groups: 0

Topological Properties
Globularity: 0.120864	Sterimol/B1: 2.27743	Sterimol/B2: 2.49916	Sterimol/B3: 5.62621
Sterimol/B4: 10.0312	Sterimol/L: 15.8474

Surface and Volume Properties
Accessible surface: 627.093	Positive charged surface: 372.295	Negative charged surface: 244.012	Volume: 363.75
Hydrophobic surface: 583.226	Hydrophilic surface: 43.867

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.