MMsINC Database Search


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

MMsINC code: MMs02794768

Type: Neutral
Formula: C₂₁H₂₂N₄

SMILES:

n1cnc(Nc2ccc(N3CCCCC3)cc2)cc1-c1ccccc1

InChI:

InChI=1/C21H22N4/c1-3-7-17(8-4-1)20-15-21(23-16-22-20)24-18-9-11-19(12-10-18)25-13-5-2-6-14-25/h1,3-4,7-12,15-16H,2,5-6,13-14H2,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.006 kcal/mol

Physical Properties
Molecular Weight: 330.435 g/mol	logS: -5.29606	SlogP: 4.8775	Reactive groups: 0

Topological Properties
Globularity: 0.0142097	Sterimol/B1: 2.76049	Sterimol/B2: 3.27634	Sterimol/B3: 4.19467
Sterimol/B4: 4.55428	Sterimol/L: 20.5033

Surface and Volume Properties
Accessible surface: 611.262	Positive charged surface: 409.3	Negative charged surface: 196.392	Volume: 335
Hydrophobic surface: 524.58	Hydrophilic surface: 86.682

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.