MMsINC Database Search


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

MMsINC code: MMs00690878

Type: Neutral
Formula: C₂₂H₂₁N₅

SMILES:

n1c(nc(-n2nc(cc2C)C)cc1NCc1ccccc1)-c1ccccc1

InChI:

InChI=1/C22H21N5/c1-16-13-17(2)27(26-16)21-14-20(23-15-18-9-5-3-6-10-18)24-22(25-21)19-11-7-4-8-12-19/h3-14H,15H2,1-2H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7923 kcal/mol

Physical Properties
Molecular Weight: 355.445 g/mol	logS: -5.94097	SlogP: 4.82464	Reactive groups: 0

Topological Properties
Globularity: 0.0505038	Sterimol/B1: 2.07279	Sterimol/B2: 2.90883	Sterimol/B3: 4.36441
Sterimol/B4: 13.2291	Sterimol/L: 16.4323

Surface and Volume Properties
Accessible surface: 668.439	Positive charged surface: 392.051	Negative charged surface: 270.656	Volume: 360.5
Hydrophobic surface: 589.48	Hydrophilic surface: 78.959

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.