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MMsINC code: MMs02614479

Type: Neutral
Formula: C₂₀H₂₀N₇+

SMILES:

[nH+]1ccn(c1)CCCNc1nc(nc(c1)-c1ccncc1)-c1cccnc1

InChI:

InChI=1/C20H19N7/c1-3-17(14-22-6-1)20-25-18(16-4-8-21-9-5-16)13-19(26-20)24-7-2-11-27-12-10-23-15-27/h1,3-6,8-10,12-15H,2,7,11H2,(H,24,25,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9951 kcal/mol

Physical Properties
Molecular Weight: 358.429 g/mol	logS: -3.42997	SlogP: 2.9848	Reactive groups: 0

Topological Properties
Globularity: 0.0304371	Sterimol/B1: 2.48664	Sterimol/B2: 3.158	Sterimol/B3: 3.75421
Sterimol/B4: 11.8692	Sterimol/L: 17.4778

Surface and Volume Properties
Accessible surface: 671.464	Positive charged surface: 537.896	Negative charged surface: 123.308	Volume: 354
Hydrophobic surface: 472.33	Hydrophilic surface: 199.134

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs02614480
PEAKDALE-ZINC01738668