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MMsINC code: MMs02222583

Type: Neutral
Formula: C₁₈H₁₉N₄+

SMILES:

[nH+]1ccc(NC(c2ccccc2)c2ccccc2)c(N)c1N

InChI:

InChI=1/C18H18N4/c19-16-15(11-12-21-18(16)20)22-17(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-12,17H,19H2,(H3,20,21,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7707 kcal/mol

Physical Properties
Molecular Weight: 291.378 g/mol	logS: -3.18763	SlogP: 2.9621	Reactive groups: 0

Topological Properties
Globularity: 0.209527	Sterimol/B1: 2.097	Sterimol/B2: 4.06265	Sterimol/B3: 4.15314
Sterimol/B4: 8.69257	Sterimol/L: 14.2277

Surface and Volume Properties
Accessible surface: 541.066	Positive charged surface: 370.578	Negative charged surface: 170.488	Volume: 301.75
Hydrophobic surface: 377.246	Hydrophilic surface: 163.82

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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

MMs02222584
NCID-ZINC01560086