MMsINC Database Search


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MMsINC code: MMs00885895

Type: Neutral
Formula: C₁₇H₂₂N₇+

SMILES:

[NH+]1(CCN(CC1)c1ccccc1)CCNc1ncnc2[nH]cnc12

InChI:

InChI=1/C17H21N7/c1-2-4-14(5-3-1)24-10-8-23(9-11-24)7-6-18-16-15-17(20-12-19-15)22-13-21-16/h1-5,12-13H,6-11H2,(H2,18,19,20,21,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.497 kcal/mol

Physical Properties
Molecular Weight: 324.412 g/mol	logS: -3.32375	SlogP: 0.1699	Reactive groups: 0

Topological Properties
Globularity: 0.0363557	Sterimol/B1: 2.75763	Sterimol/B2: 3.89273	Sterimol/B3: 4.06766
Sterimol/B4: 4.84622	Sterimol/L: 19.8748

Surface and Volume Properties
Accessible surface: 600.277	Positive charged surface: 474.083	Negative charged surface: 126.194	Volume: 321.875
Hydrophobic surface: 432.531	Hydrophilic surface: 167.746

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

MMs00885896
CHEMDIV-ZINC02719657