MMsINC Database Search


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

MMsINC code: MMs03430635

Type: Neutral
Formula: C₂₃H₂₂N₃O+

SMILES:

O(C)c1cc(ccc1)C1[n+]2c([nH]c3c2cccc3)-c2c(N1CC)cccc2

InChI:

InChI=1/C23H21N3O/c1-3-25-20-13-6-4-11-18(20)22-24-19-12-5-7-14-21(19)26(22)23(25)16-9-8-10-17(15-16)27-2/h4-15,23H,3H2,1-2H3/p+1/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.481 kcal/mol

Physical Properties
Molecular Weight: 356.449 g/mol	logS: -6.46233	SlogP: 4.6133	Reactive groups: 0

Topological Properties
Globularity: 0.397279	Sterimol/B1: 2.22136	Sterimol/B2: 2.25392	Sterimol/B3: 7.02556
Sterimol/B4: 9.1347	Sterimol/L: 13.9279

Surface and Volume Properties
Accessible surface: 592.5	Positive charged surface: 397.73	Negative charged surface: 194.769	Volume: 353.625
Hydrophobic surface: 522.185	Hydrophilic surface: 70.315

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.