MMsINC Database Search


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

MMsINC code: MMs03502208

Type: Neutral
Formula: C₂₆H₂₁N₄O+

SMILES:

O(C)c1ccc(cc1)\C=C\c1[n+](c2c(n1-c1ncccc1)cccc2)-c1ncccc1

InChI:

InChI=1/C26H21N4O/c1-31-21-15-12-20(13-16-21)14-17-26-29(24-10-4-6-18-27-24)22-8-2-3-9-23(22)30(26)25-11-5-7-19-28-25/h2-19H,1H3/q+1/b17-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.606 kcal/mol

Physical Properties
Molecular Weight: 405.481 g/mol	logS: -5.45165	SlogP: 4.8762	Reactive groups: 0

Topological Properties
Globularity: 0.0392434	Sterimol/B1: 3.17119	Sterimol/B2: 3.75749	Sterimol/B3: 6.11741
Sterimol/B4: 8.61392	Sterimol/L: 17.8511

Surface and Volume Properties
Accessible surface: 667.166	Positive charged surface: 423.204	Negative charged surface: 243.962	Volume: 399.375
Hydrophobic surface: 623.545	Hydrophilic surface: 43.621

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.