MMsINC Database Search


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MMsINC code: MMs03215312

Type: Neutral
Formula: C₂₀H₁₉N₄+

SMILES:

[n+]1(c2cc(N)ccc2c2c(cc(N)cc2)c1-c1ccc(N)cc1)C

InChI:

InChI=1/C20H18N4/c1-24-19-11-15(23)7-9-17(19)16-8-6-14(22)10-18(16)20(24)12-2-4-13(21)5-3-12/h2-11H,22H2,1H3,(H3,21,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.854 kcal/mol

Physical Properties
Molecular Weight: 315.4 g/mol	logS: -5.27874	SlogP: 3.5903	Reactive groups: 0

Topological Properties
Globularity: 0.0407203	Sterimol/B1: 2.27	Sterimol/B2: 3.13776	Sterimol/B3: 3.30829
Sterimol/B4: 9.29875	Sterimol/L: 15.1113

Surface and Volume Properties
Accessible surface: 541.891	Positive charged surface: 359.368	Negative charged surface: 168.041	Volume: 310.75
Hydrophobic surface: 330.561	Hydrophilic surface: 211.33

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules: no related molecules available.