MMsINC Database Search


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

MMsINC code: MMs02620355

Type: Neutral
Formula: C₂₂H₂₄N₄O₂+2

SMILES:

O1c2cc(ccc2OC1)-c1[nH]c2[n+](c1)c1c(n2CC[NH+]2CCCC2)cccc1

InChI:

InChI=1/C22H22N4O2/c1-2-6-19-18(5-1)25(12-11-24-9-3-4-10-24)22-23-17(14-26(19)22)16-7-8-20-21(13-16)28-15-27-20/h1-2,5-8,13-14H,3-4,9-12,15H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2002 kcal/mol

Physical Properties
Molecular Weight: 376.46 g/mol	logS: -5.13725	SlogP: 2.0489	Reactive groups: 0

Topological Properties
Globularity: 0.0683419	Sterimol/B1: 2.54696	Sterimol/B2: 3.19139	Sterimol/B3: 3.89296
Sterimol/B4: 11.5799	Sterimol/L: 16.8152

Surface and Volume Properties
Accessible surface: 655.195	Positive charged surface: 485.372	Negative charged surface: 169.824	Volume: 367.625
Hydrophobic surface: 520.627	Hydrophilic surface: 134.568

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 4
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: no related molecules available.