MMsINC Database Search


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

MMsINC code: MMs00821337

Type: Neutral
Formula: C₂₁H₃₄N₂

SMILES:

N1(CCN(CC1)Cc1ccccc1)C1CCC(CC1)C(C)(C)C

InChI:

InChI=1/C21H34N2/c1-21(2,3)19-9-11-20(12-10-19)23-15-13-22(14-16-23)17-18-7-5-4-6-8-18/h4-8,19-20H,9-17H2,1-3H3/t19-,20-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.361 kcal/mol

Physical Properties
Molecular Weight: 314.517 g/mol	logS: -4.83508	SlogP: 4.6755	Reactive groups: 0

Topological Properties
Globularity: 0.0559045	Sterimol/B1: 2.56595	Sterimol/B2: 2.79462	Sterimol/B3: 4.48538
Sterimol/B4: 6.2099	Sterimol/L: 18.0471

Surface and Volume Properties
Accessible surface: 605.904	Positive charged surface: 451.189	Negative charged surface: 154.716	Volume: 354.125
Hydrophobic surface: 544.908	Hydrophilic surface: 60.996

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00821338
CHEMBRIDGE-ZINC04989198