MMsINC Database Search


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MMsINC code: MMs00256707

Type: Neutral
Formula: C₂₀H₂₆N₅+

SMILES:

[NH+](CCCNc1nc(nc2c1cccc2)-c1cccnc1)(CC)CC

InChI:

InChI=1/C20H25N5/c1-3-25(4-2)14-8-13-22-20-17-10-5-6-11-18(17)23-19(24-20)16-9-7-12-21-15-16/h5-7,9-12,15H,3-4,8,13-14H2,1-2H3,(H,22,23,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0823 kcal/mol

Physical Properties
Molecular Weight: 336.463 g/mol	logS: -4.39935	SlogP: 2.4185	Reactive groups: 0

Topological Properties
Globularity: 0.0478947	Sterimol/B1: 2.34452	Sterimol/B2: 5.60818	Sterimol/B3: 6.45265
Sterimol/B4: 7.35534	Sterimol/L: 17.4395

Surface and Volume Properties
Accessible surface: 648.368	Positive charged surface: 466.522	Negative charged surface: 171.768	Volume: 353.875
Hydrophobic surface: 520.788	Hydrophilic surface: 127.58

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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

MMs00256708
ASINEX-ZINC01771829