MMsINC Database Search


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

MMsINC code: MMs02767099

Type: Neutral
Formula: C₂₄H₁₈N₄

SMILES:

n1cc(ccc1)\C=N/c1ccc(cc1)-c1ccc(\N=C/c2cccnc2)cc1

InChI:

InChI=1/C24H18N4/c1-3-19(15-25-13-1)17-27-23-9-5-21(6-10-23)22-7-11-24(12-8-22)28-18-20-4-2-14-26-16-20/h1-18H/b27-17-,28-18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=193.767 kcal/mol

Physical Properties
Molecular Weight: 362.436 g/mol	logS: -5.14446	SlogP: 5.6448	Reactive groups: 0

Topological Properties
Globularity: 0.0921927	Sterimol/B1: 3.36636	Sterimol/B2: 3.96837	Sterimol/B3: 4.40296
Sterimol/B4: 6.00305	Sterimol/L: 16.2454

Surface and Volume Properties
Accessible surface: 601.811	Positive charged surface: 410.234	Negative charged surface: 186.468	Volume: 360.5
Hydrophobic surface: 502.048	Hydrophilic surface: 99.763

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.