MMsINC Database Search


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MMsINC code: MMs01938725

Type: Neutral
Formula: C₁₇H₂₃N₆+

SMILES:

[NH+](CCNc1ncnc2n(c(C)c(c12)C)-c1ccncc1)(C)C

InChI:

InChI=1/C17H22N6/c1-12-13(2)23(14-5-7-18-8-6-14)17-15(12)16(20-11-21-17)19-9-10-22(3)4/h5-8,11H,9-10H2,1-4H3,(H,19,20,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4156 kcal/mol

Physical Properties
Molecular Weight: 311.413 g/mol	logS: -2.72951	SlogP: 0.98874	Reactive groups: 0

Topological Properties
Globularity: 0.0269075	Sterimol/B1: 2.39095	Sterimol/B2: 2.91521	Sterimol/B3: 3.25597
Sterimol/B4: 7.7979	Sterimol/L: 17.8276

Surface and Volume Properties
Accessible surface: 589.113	Positive charged surface: 482.266	Negative charged surface: 102.319	Volume: 321.5
Hydrophobic surface: 450.008	Hydrophilic surface: 139.105

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

MMs01938726
IBS-ZINC05322583