MMsINC Database Search


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

MMsINC code: MMs03576422

Type: Neutral
Formula: C₂₂H₂₇N₄O₂+

SMILES:

O1CCN(CC1)CCc1[n+](c2c([nH]1)cc(NC(=O)c1ccc(cc1)C)cc2)C

InChI:

InChI=1/C22H26N4O2/c1-16-3-5-17(6-4-16)22(27)23-18-7-8-20-19(15-18)24-21(25(20)2)9-10-26-11-13-28-14-12-26/h3-8,15H,9-14H2,1-2H3,(H,23,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.699 kcal/mol

Physical Properties
Molecular Weight: 379.484 g/mol	logS: -4.17433	SlogP: 2.78699	Reactive groups: 0

Topological Properties
Globularity: 0.0254837	Sterimol/B1: 3.07398	Sterimol/B2: 3.30145	Sterimol/B3: 3.66154
Sterimol/B4: 6.96025	Sterimol/L: 21.4422

Surface and Volume Properties
Accessible surface: 689.615	Positive charged surface: 507.718	Negative charged surface: 181.898	Volume: 379.25
Hydrophobic surface: 575.856	Hydrophilic surface: 113.759

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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

MMs03576423
PUBCHEM-ZINC06167770