MMsINC Database Search


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

MMsINC code: MMs02825801

Type: Neutral
Formula: C₂₂H₂₆N₂

SMILES:

n1(cc(c2c1cccc2)CCCN1CCCCC1)-c1ccccc1

InChI:

InChI=1/C22H26N2/c1-3-11-20(12-4-1)24-18-19(21-13-5-6-14-22(21)24)10-9-17-23-15-7-2-8-16-23/h1,3-6,11-14,18H,2,7-10,15-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0433 kcal/mol

Physical Properties
Molecular Weight: 318.464 g/mol	logS: -4.28149	SlogP: 5.04897	Reactive groups: 0

Topological Properties
Globularity: 0.0848816	Sterimol/B1: 2.12968	Sterimol/B2: 3.51875	Sterimol/B3: 4.24133
Sterimol/B4: 8.95687	Sterimol/L: 17.2818

Surface and Volume Properties
Accessible surface: 622.666	Positive charged surface: 425.61	Negative charged surface: 193.045	Volume: 345
Hydrophobic surface: 611.064	Hydrophilic surface: 11.602

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

MMs02825802
PUBCHEM-ZINC01851397