MMsINC Database Search


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MMsINC code: MMs00415420

Type: Ionized
Formula: C₁₇H₂₂N₇O+

SMILES:

O1CC[NH+](CC1)CCNc1ncnc2n(nnc12)Cc1ccccc1

InChI:

InChI=1/C17H21N7O/c1-2-4-14(5-3-1)12-24-17-15(21-22-24)16(19-13-20-17)18-6-7-23-8-10-25-11-9-23/h1-5,13H,6-12H2,(H,18,19,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4916 kcal/mol

Physical Properties
Molecular Weight: 340.411 g/mol	logS: -2.75863	SlogP: -0.137	Reactive groups: 0

Topological Properties
Globularity: 0.0639134	Sterimol/B1: 2.43141	Sterimol/B2: 3.46677	Sterimol/B3: 5.48699
Sterimol/B4: 6.14236	Sterimol/L: 18.1154

Surface and Volume Properties
Accessible surface: 613.286	Positive charged surface: 465.65	Negative charged surface: 147.637	Volume: 332.625
Hydrophobic surface: 442.617	Hydrophilic surface: 170.669

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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:

MMs00415419
ASINEX-ZINC04966654