MMsINC Database Search


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

MMsINC code: MMs03584897

Type: Neutral
Formula: C₂₁H₁₈N₃O₂+

SMILES:

O(C)c1cccc(C2[n+]3c([nH]c4c3cccc4)-c3c(N2)cccc3)c1O

InChI:

InChI=1/C21H17N3O2/c1-26-18-12-6-8-14(19(18)25)21-22-15-9-3-2-7-13(15)20-23-16-10-4-5-11-17(16)24(20)21/h2-12,21H,1H3,(H2,22,23,25)/p+1/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6559 kcal/mol

Physical Properties
Molecular Weight: 344.394 g/mol	logS: -5.64222	SlogP: 3.9045	Reactive groups: 0

Topological Properties
Globularity: 0.184364	Sterimol/B1: 3.91019	Sterimol/B2: 4.47278	Sterimol/B3: 5.29568
Sterimol/B4: 8.10612	Sterimol/L: 14.5467

Surface and Volume Properties
Accessible surface: 577.657	Positive charged surface: 379.796	Negative charged surface: 197.86	Volume: 324.625
Hydrophobic surface: 473.957	Hydrophilic surface: 103.7

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

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.