MMsINC Database Search


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MMsINC code: MMs00096838

Type: Ionized
Formula: C₂₁H₂₄N₃+

SMILES:

[NH+]1(CCN(CC1)Cc1ncccc1)Cc1c2c(ccc1)cccc2

InChI:

InChI=1/C21H23N3/c1-2-10-21-18(6-1)7-5-8-19(21)16-23-12-14-24(15-13-23)17-20-9-3-4-11-22-20/h1-11H,12-17H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7338 kcal/mol

Physical Properties
Molecular Weight: 318.444 g/mol	logS: -3.81923	SlogP: 2.6683	Reactive groups: 0

Topological Properties
Globularity: 0.137497	Sterimol/B1: 2.35955	Sterimol/B2: 3.83047	Sterimol/B3: 5.80412
Sterimol/B4: 6.48936	Sterimol/L: 16.1885

Surface and Volume Properties
Accessible surface: 600.732	Positive charged surface: 413.719	Negative charged surface: 178.59	Volume: 339.5
Hydrophobic surface: 563.122	Hydrophilic surface: 37.61

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

Parent related molecule:

MMs00096836
ASINEX-ZINC00239522