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MMsINC code: MMs02215121

Type: Neutral
Formula: C₁₉H₂₁N₄+

SMILES:

[nH+]1c2cc(C)c(cc2[nH]c1Cc1[nH]c2cc(C)c(cc2n1)C)C

InChI:

InChI=1/C19H20N4/c1-10-5-14-15(6-11(10)2)21-18(20-14)9-19-22-16-7-12(3)13(4)8-17(16)23-19/h5-8H,9H2,1-4H3,(H,20,21)(H,22,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.5533 kcal/mol

Physical Properties
Molecular Weight: 305.405 g/mol	logS: -5.56214	SlogP: 3.68275	Reactive groups: 0

Topological Properties
Globularity: 0.00840367	Sterimol/B1: 2.38027	Sterimol/B2: 2.3871	Sterimol/B3: 4.74452
Sterimol/B4: 4.91427	Sterimol/L: 17.7226

Surface and Volume Properties
Accessible surface: 578.953	Positive charged surface: 397.938	Negative charged surface: 181.014	Volume: 312.125
Hydrophobic surface: 483.946	Hydrophilic surface: 95.007

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

MMs02215122
NCID-ZINC00394038