MMsINC Database Search


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

MMsINC code: MMs03417574

Type: Neutral
Formula: C₂₁H₂₆N₂

SMILES:

N1(CCN(CC1)CC=C)C(Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C21H26N2/c1-2-13-22-14-16-23(17-15-22)21(20-11-7-4-8-12-20)18-19-9-5-3-6-10-19/h2-12,21H,1,13-18H2/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.526 kcal/mol

Physical Properties
Molecular Weight: 306.453 g/mol	logS: -3.62866	SlogP: 3.86947	Reactive groups: 0

Topological Properties
Globularity: 0.202631	Sterimol/B1: 2.91949	Sterimol/B2: 4.60583	Sterimol/B3: 5.23256
Sterimol/B4: 9.03927	Sterimol/L: 14.2776

Surface and Volume Properties
Accessible surface: 581.768	Positive charged surface: 383.961	Negative charged surface: 197.806	Volume: 334.125
Hydrophobic surface: 531.21	Hydrophilic surface: 50.558

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03417575
PUBCHEM-ZINC05852412