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MMsINC code: MMs01300951

Type: Neutral
Formula: C₁₉H₂₃N₆+

SMILES:

[NH+]=1CCCCCC=1N\N=C\c1cn(nc1-c1ccccc1)CCC#N

InChI:

InChI=1/C19H22N6/c20-11-7-13-25-15-17(19(24-25)16-8-3-1-4-9-16)14-22-23-18-10-5-2-6-12-21-18/h1,3-4,8-9,14-15H,2,5-7,10,12-13H2,(H,21,23)/p+1/b22-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.9474 kcal/mol

Physical Properties
Molecular Weight: 335.435 g/mol	logS: -3.46122	SlogP: 1.70678	Reactive groups: 0

Topological Properties
Globularity: 0.0568303	Sterimol/B1: 2.33077	Sterimol/B2: 3.57932	Sterimol/B3: 3.80561
Sterimol/B4: 8.17694	Sterimol/L: 18.8187

Surface and Volume Properties
Accessible surface: 625.111	Positive charged surface: 451.406	Negative charged surface: 173.705	Volume: 343.875
Hydrophobic surface: 463.95	Hydrophilic surface: 161.161

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

MMs01300953
ENAMINE-ZINC03190451