MMsINC Database Search


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MMsINC code: MMs00105735

Type: Tautomer
Formula: C₂₁H₂₀N₃+

SMILES:

[nH+]1c2c(n(Cc3ccccc3)c1CNc1ccccc1)cccc2

InChI:

InChI=1/C21H19N3/c1-3-9-17(10-4-1)16-24-20-14-8-7-13-19(20)23-21(24)15-22-18-11-5-2-6-12-18/h1-14,22H,15-16H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6929 kcal/mol

Physical Properties
Molecular Weight: 314.412 g/mol	logS: -4.83828	SlogP: 4.6486	Reactive groups: 0

Topological Properties
Globularity: 0.113904	Sterimol/B1: 2.17861	Sterimol/B2: 2.78049	Sterimol/B3: 4.61137
Sterimol/B4: 7.923	Sterimol/L: 15.8857

Surface and Volume Properties
Accessible surface: 567.832	Positive charged surface: 355.316	Negative charged surface: 212.515	Volume: 331.25
Hydrophobic surface: 508.111	Hydrophilic surface: 59.721

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

MMs00105734
ASINEX-ZINC00275108