MMsINC Database Search


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

PUBCHEM-ZINC05957557

MMsINC code: MMs03460373

Type: Ionized
Formula: C₂₂H₂₉N₄O+

SMILES:

O=C(NCCCCCC[NH+](C)C)c1c2nc3c(cccc3)c(N)c2ccc1

InChI:

InChI=1/C22H28N4O/c1-26(2)15-8-4-3-7-14-24-22(27)18-12-9-11-17-20(23)16-10-5-6-13-19(16)25-21(17)18/h5-6,9-13H,3-4,7-8,14-15H2,1-2H3,(H2,23,25)(H,24,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7799 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 365.501 g/mol	logS: -4.36769	SlogP: 2.4049	Reactive groups: 0

Topological Properties
Globularity: 0.0344436	Sterimol/B1: 2.30367	Sterimol/B2: 5.10853	Sterimol/B3: 5.11979
Sterimol/B4: 7.10743	Sterimol/L: 19.9478

Surface and Volume Properties
Accessible surface: 689.028	Positive charged surface: 508.7	Negative charged surface: 169.833	Volume: 381.625
Hydrophobic surface: 534.143	Hydrophilic surface: 154.885

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

Parent related molecule:

MMs03460372
PUBCHEM-ZINC05957557