MMsINC Database Search


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

MMsINC code: MMs03211491

Type: Neutral
Formula: C₂₁H₂₇N₃

SMILES:

n1c2cc(N(CC)CC)ccc2cc2c1cc(N(CC)CC)cc2

InChI:

InChI=1/C21H27N3/c1-5-23(6-2)18-11-9-16-13-17-10-12-19(24(7-3)8-4)15-21(17)22-20(16)14-18/h9-15H,5-8H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.286 kcal/mol

Physical Properties
Molecular Weight: 321.468 g/mol	logS: -4.98376	SlogP: 5.0804	Reactive groups: 0

Topological Properties
Globularity: 0.0364644	Sterimol/B1: 2.22808	Sterimol/B2: 4.00379	Sterimol/B3: 4.09901
Sterimol/B4: 6.13823	Sterimol/L: 17.8301

Surface and Volume Properties
Accessible surface: 608.178	Positive charged surface: 414.575	Negative charged surface: 183.245	Volume: 344.5
Hydrophobic surface: 467.206	Hydrophilic surface: 140.972

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.