MMsINC Database Search


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

MMsINC code: MMs02826688

Type: Neutral
Formula: C₂₁H₂₄N₂

SMILES:

[nH]1cc(c2c1cccc2)CC1CCN(CC1)Cc1ccccc1

InChI:

InChI=1/C21H24N2/c1-2-6-18(7-3-1)16-23-12-10-17(11-13-23)14-19-15-22-21-9-5-4-8-20(19)21/h1-9,15,17,22H,10-14,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0525 kcal/mol

Physical Properties
Molecular Weight: 304.437 g/mol	logS: -4.00431	SlogP: 4.88897	Reactive groups: 0

Topological Properties
Globularity: 0.0939406	Sterimol/B1: 3.07962	Sterimol/B2: 3.28207	Sterimol/B3: 3.74411
Sterimol/B4: 7.84327	Sterimol/L: 14.5073

Surface and Volume Properties
Accessible surface: 576.954	Positive charged surface: 382.456	Negative charged surface: 191.903	Volume: 325
Hydrophobic surface: 522.719	Hydrophilic surface: 54.235

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs02826689
PUBCHEM-ZINC01852830