MMsINC Database Search


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

MMsINC code: MMs01345068

Type: Neutral
Formula: C₂₂H₂₀N₃+

SMILES:

[nH+]1c-2n(c3c1cccc3)C(Nc1c-2cccc1)CCc1ccccc1

InChI:

InChI=1/C22H19N3/c1-2-8-16(9-3-1)14-15-21-23-18-11-5-4-10-17(18)22-24-19-12-6-7-13-20(19)25(21)22/h1-13,21,23H,14-15H2/p+1/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3628 kcal/mol

Physical Properties
Molecular Weight: 326.423 g/mol	logS: -6.21703	SlogP: 4.77477	Reactive groups: 0

Topological Properties
Globularity: 0.118152	Sterimol/B1: 2.73492	Sterimol/B2: 4.82282	Sterimol/B3: 6.79504
Sterimol/B4: 6.94961	Sterimol/L: 13.983

Surface and Volume Properties
Accessible surface: 594.444	Positive charged surface: 359.696	Negative charged surface: 234.748	Volume: 334.5
Hydrophobic surface: 538.065	Hydrophilic surface: 56.379

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

MMs01345069
ENAMINE-ZINC03275580