MMsINC Database Search


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

MMsINC code: MMs02178874

Type: Neutral
Formula: C₂₄H₁₇N₃

SMILES:

n1c2c(ccc1-c1ccccc1)cc1c(nc(cc1)-c1ccccc1)c2N

InChI:

InChI=1/C24H17N3/c25-22-23-18(11-13-20(26-23)16-7-3-1-4-8-16)15-19-12-14-21(27-24(19)22)17-9-5-2-6-10-17/h1-15H,25H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.292 kcal/mol

Physical Properties
Molecular Weight: 347.421 g/mol	logS: -7.0732	SlogP: 5.6992	Reactive groups: 0

Topological Properties
Globularity: 2.00072e-07	Sterimol/B1: 2.09813	Sterimol/B2: 2.10246	Sterimol/B3: 3.23095
Sterimol/B4: 6.93514	Sterimol/L: 19.2531

Surface and Volume Properties
Accessible surface: 606.503	Positive charged surface: 305.699	Negative charged surface: 278.661	Volume: 348.875
Hydrophobic surface: 528.694	Hydrophilic surface: 77.809

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: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.