MMsINC Database Search


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

MMsINC code: MMs00796258

Type: Neutral
Formula: C₂₁H₂₆N₂

SMILES:

N(C1CCN(CC1)CCC)C1c2c(-c3c1cccc3)cccc2

InChI:

InChI=1/C21H26N2/c1-2-13-23-14-11-16(12-15-23)22-21-19-9-5-3-7-17(19)18-8-4-6-10-20(18)21/h3-10,16,21-22H,2,11-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9324 kcal/mol

Physical Properties
Molecular Weight: 306.453 g/mol	logS: -4.65341	SlogP: 4.3159	Reactive groups: 0

Topological Properties
Globularity: 0.0447533	Sterimol/B1: 2.37744	Sterimol/B2: 4.28181	Sterimol/B3: 5.49569
Sterimol/B4: 6.36879	Sterimol/L: 16.7329

Surface and Volume Properties
Accessible surface: 587.396	Positive charged surface: 392.73	Negative charged surface: 183.367	Volume: 332.375
Hydrophobic surface: 550.091	Hydrophilic surface: 37.305

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

MMs00796259
CHEMBRIDGE-ZINC04834326