MMsINC Database Search


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

MMsINC code: MMs02899271

Type: Ionized
Formula: C₂₂H₂₉N₄+

SMILES:

[NH+](CCc1nc(Nc2ccc(cc2)CCCC)c2c(n1)cccc2)(C)C

InChI:

InChI=1/C22H28N4/c1-4-5-8-17-11-13-18(14-12-17)23-22-19-9-6-7-10-20(19)24-21(25-22)15-16-26(2)3/h6-7,9-14H,4-5,8,15-16H2,1-3H3,(H,23,24,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1074 kcal/mol

Physical Properties
Molecular Weight: 349.502 g/mol	logS: -5.82593	SlogP: 3.40294	Reactive groups: 0

Topological Properties
Globularity: 0.0552996	Sterimol/B1: 2.50169	Sterimol/B2: 4.92398	Sterimol/B3: 5.26424
Sterimol/B4: 8.42952	Sterimol/L: 18.9788

Surface and Volume Properties
Accessible surface: 707.457	Positive charged surface: 520.851	Negative charged surface: 181.415	Volume: 381.375
Hydrophobic surface: 589.269	Hydrophilic surface: 118.188

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02899270
PUBCHEM-ZINC02548479