MMsINC Database Search


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

MMsINC code: MMs02385032

Type: Neutral
Formula: C₂₄H₃₉N₃

SMILES:

n1ccc2c(cccc2)c1NCCCN(CCCCCC)CCCCCC

InChI:

InChI=1/C24H39N3/c1-3-5-7-11-19-27(20-12-8-6-4-2)21-13-17-25-24-23-15-10-9-14-22(23)16-18-26-24/h9-10,14-16,18H,3-8,11-13,17,19-21H2,1-2H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9802 kcal/mol

Physical Properties
Molecular Weight: 369.597 g/mol	logS: -6.36128	SlogP: 6.4994	Reactive groups: 0

Topological Properties
Globularity: 0.0607642	Sterimol/B1: 2.51281	Sterimol/B2: 3.78599	Sterimol/B3: 4.64745
Sterimol/B4: 14.581	Sterimol/L: 18.6207

Surface and Volume Properties
Accessible surface: 794.271	Positive charged surface: 607.903	Negative charged surface: 175.478	Volume: 425.5
Hydrophobic surface: 720.966	Hydrophilic surface: 73.305

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: 1	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules

MMs02385033
NCID-ZINC04404067