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MMsINC code: MMs01550981

Type: Neutral
Formula: C₂₂H₁₉N₄+

SMILES:

[nH+]1c2c([nH]c1/C(=C/c1cc(n(c1C)-c1ccccc1)C)/C#N)cccc2

InChI:

InChI=1/C22H18N4/c1-15-12-17(16(2)26(15)19-8-4-3-5-9-19)13-18(14-23)22-24-20-10-6-7-11-21(20)25-22/h3-13H,1-2H3,(H,24,25)/p+1/b18-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7669 kcal/mol

Physical Properties
Molecular Weight: 339.422 g/mol	logS: -5.03412	SlogP: 4.45372	Reactive groups: 0

Topological Properties
Globularity: 0.0333336	Sterimol/B1: 2.19423	Sterimol/B2: 2.85273	Sterimol/B3: 4.18646
Sterimol/B4: 7.12303	Sterimol/L: 19.2939

Surface and Volume Properties
Accessible surface: 628.639	Positive charged surface: 360.123	Negative charged surface: 268.516	Volume: 346
Hydrophobic surface: 495.235	Hydrophilic surface: 133.404

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

MMs01550982
ENAMINE-ZINC04675171