MMsINC Database Search


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

MMsINC code: MMs01820199

Type: Neutral
Formula: C₂₈H₂₃N₃

SMILES:

n1nc(n(CCc2ccccc2)c1-c1ccc(cc1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C28H23N3/c1-4-10-22(11-5-1)20-21-31-27(25-14-8-3-9-15-25)29-30-28(31)26-18-16-24(17-19-26)23-12-6-2-7-13-23/h1-19H,20-21H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.566 kcal/mol

Physical Properties
Molecular Weight: 401.513 g/mol	logS: -9.50446	SlogP: 6.78817	Reactive groups: 0

Topological Properties
Globularity: 0.0375027	Sterimol/B1: 2.54548	Sterimol/B2: 2.91722	Sterimol/B3: 3.33539
Sterimol/B4: 10.249	Sterimol/L: 19.4459

Surface and Volume Properties
Accessible surface: 678.897	Positive charged surface: 337.839	Negative charged surface: 330.489	Volume: 413.5
Hydrophobic surface: 640.87	Hydrophilic surface: 38.027

Pharmacophoric Properties
Hydrogen bond donors: 0	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.