MMsINC Database Search


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MMsINC code: MMs00401749

Type: Tautomer
Formula: C₂₂H₂₀N₃+

SMILES:

[n+]1(ccc(cc1)\C=C\c1nc2c(n1Cc1ccccc1)cccc2)C

InChI:

InChI=1/C22H20N3/c1-24-15-13-18(14-16-24)11-12-22-23-20-9-5-6-10-21(20)25(22)17-19-7-3-2-4-8-19/h2-16H,17H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1185 kcal/mol

Physical Properties
Molecular Weight: 326.423 g/mol	logS: -4.15707	SlogP: 4.7051	Reactive groups: 0

Topological Properties
Globularity: 0.0520302	Sterimol/B1: 3.5126	Sterimol/B2: 3.61692	Sterimol/B3: 5.89918
Sterimol/B4: 6.10239	Sterimol/L: 16.9118

Surface and Volume Properties
Accessible surface: 607.555	Positive charged surface: 390.686	Negative charged surface: 216.87	Volume: 341.375
Hydrophobic surface: 518.33	Hydrophilic surface: 89.225

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

MMs00401748
ASINEX-ZINC04906687