MMsINC Database Search


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

PUBCHEM-ZINC05699335

MMsINC code: MMs03352476

Type: Ionized
Formula: C₂₄H₃₂N+

SMILES:

[NH+]1(CCCCC1CCC1CCc2c(Cc3c1cccc3)cccc2)C

InChI:

InChI=1/C24H31N/c1-25-17-7-6-11-23(25)16-15-20-14-13-19-8-2-3-9-21(19)18-22-10-4-5-12-24(20)22/h2-5,8-10,12,20,23H,6-7,11,13-18H2,1H3/p+1/t20-,23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3761 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 334.527 g/mol	logS: -5.76803	SlogP: 4.15454	Reactive groups: 0

Topological Properties
Globularity: 0.10528	Sterimol/B1: 2.50439	Sterimol/B2: 3.34086	Sterimol/B3: 5.45604
Sterimol/B4: 8.95475	Sterimol/L: 15.4855

Surface and Volume Properties
Accessible surface: 629.73	Positive charged surface: 466.269	Negative charged surface: 163.461	Volume: 374.75
Hydrophobic surface: 595.336	Hydrophilic surface: 34.394

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

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:

Parent related molecule:

MMs03352475
PUBCHEM-ZINC05699335