MMsINC Database Search


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MMsINC code: MMs03212023

Type: Neutral
Formula: C₂₁H₂₀N₃+

SMILES:

[n+]1(c2c(c3c(cc(N)cc3)c1-c1ccc(N)cc1)cccc2)CC

InChI:

InChI=1/C21H19N3/c1-2-24-20-6-4-3-5-18(20)17-12-11-16(23)13-19(17)21(24)14-7-9-15(22)10-8-14/h3-13,22H,2,23H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.968 kcal/mol

Physical Properties
Molecular Weight: 314.412 g/mol	logS: -5.88507	SlogP: 4.3982	Reactive groups: 0

Topological Properties
Globularity: 0.075094	Sterimol/B1: 2.0713	Sterimol/B2: 2.44331	Sterimol/B3: 4.75382
Sterimol/B4: 9.97654	Sterimol/L: 14.984

Surface and Volume Properties
Accessible surface: 552.884	Positive charged surface: 347.282	Negative charged surface: 189.941	Volume: 318.25
Hydrophobic surface: 393.454	Hydrophilic surface: 159.43

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	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

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Ions/Tautomers related molecules: no related molecules available.