MMsINC Database Search


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MMsINC code: MMs00868734

Type: Neutral
Formula: C₁₆H₂₁N₆+

SMILES:

[NH+](CCCNc1ncnc2n(ncc12)-c1ccccc1)(C)C

InChI:

InChI=1/C16H20N6/c1-21(2)10-6-9-17-15-14-11-20-22(16(14)19-12-18-15)13-7-4-3-5-8-13/h3-5,7-8,11-12H,6,9-10H2,1-2H3,(H,17,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0482 kcal/mol

Physical Properties
Molecular Weight: 297.386 g/mol	logS: -3.23582	SlogP: 0.762	Reactive groups: 0

Topological Properties
Globularity: 0.0129726	Sterimol/B1: 2.3508	Sterimol/B2: 3.81114	Sterimol/B3: 4.45997
Sterimol/B4: 4.46009	Sterimol/L: 19.9203

Surface and Volume Properties
Accessible surface: 578.935	Positive charged surface: 452.835	Negative charged surface: 121.507	Volume: 306
Hydrophobic surface: 440.844	Hydrophilic surface: 138.091

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

MMs00868735
CHEMDIV-ZINC01812678