MMsINC Database Search


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MMsINC code: MMs00297893

Type: Ionized
Formula: C₂₀H₂₃N₆+

SMILES:

[NH+]1(CCC2(n3c4c(nc3NC(=N2)N)cccc4)CC1)Cc1ccccc1

InChI:

InChI=1/C20H22N6/c21-18-23-19-22-16-8-4-5-9-17(16)26(19)20(24-18)10-12-25(13-11-20)14-15-6-2-1-3-7-15/h1-9H,10-14H2,(H3,21,22,23,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.9676 kcal/mol

Physical Properties
Molecular Weight: 347.446 g/mol	logS: -4.94298	SlogP: 1.8861	Reactive groups: 0

Topological Properties
Globularity: 0.10137	Sterimol/B1: 2.64586	Sterimol/B2: 5.36955	Sterimol/B3: 5.76237
Sterimol/B4: 6.35634	Sterimol/L: 16.2775

Surface and Volume Properties
Accessible surface: 596.739	Positive charged surface: 403.718	Negative charged surface: 193.021	Volume: 345.625
Hydrophobic surface: 437.275	Hydrophilic surface: 159.464

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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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Parent related molecule:

MMs00297891
ASINEX-ZINC04037356