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MMsINC code: MMs02614404

Type: Neutral
Formula: C₂₀H₂₀N₇+

SMILES:

[nH+]1ccn(c1)CCCNc1nc(nc(c1)-c1ncccc1)-c1ccncc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9042 kcal/mol

Physical Properties
Molecular Weight: 358.429 g/mol	logS: -3.39877	SlogP: 2.9848	Reactive groups: 0

Topological Properties
Globularity: 0.0195086	Sterimol/B1: 3.44866	Sterimol/B2: 3.53038	Sterimol/B3: 3.59582
Sterimol/B4: 11.1372	Sterimol/L: 18.1428

Surface and Volume Properties
Accessible surface: 666.522	Positive charged surface: 523.527	Negative charged surface: 137.58	Volume: 357.375
Hydrophobic surface: 464.972	Hydrophilic surface: 201.55

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

MMs02614405
PEAKDALE-ZINC01738395