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MMsINC code: MMs03334255

Type: Ionized
Formula: C₂₀H₁₈N₃+

SMILES:

[NH2+]1CCc2[nH]cnc2C1c1c2c(c3c(c1)cccc3)cccc2

InChI:

InChI=1/C20H17N3/c1-2-6-14-13(5-1)11-17(16-8-4-3-7-15(14)16)19-20-18(9-10-21-19)22-12-23-20/h1-8,11-12,19,21H,9-10H2,(H,22,23)/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7666 kcal/mol

Physical Properties
Molecular Weight: 300.385 g/mol	logS: -5.71858	SlogP: 3.02047	Reactive groups: 0

Topological Properties
Globularity: 0.153401	Sterimol/B1: 2.55642	Sterimol/B2: 3.74342	Sterimol/B3: 5.54142
Sterimol/B4: 9.56229	Sterimol/L: 13.3337

Surface and Volume Properties
Accessible surface: 544.185	Positive charged surface: 356.944	Negative charged surface: 163.921	Volume: 302.25
Hydrophobic surface: 464.079	Hydrophilic surface: 80.106

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

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Parent related molecule:

MMs03334254
PUBCHEM-ZINC05647410