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MMsINC code: MMs02614429

Type: Ionized
Formula: C₂₁H₂₅N₆O+

SMILES:

O1CC[NH+](CC1)CCCNc1nc(nc(c1)-c1cccnc1)-c1ncccc1

InChI:

InChI=1/C21H24N6O/c1-2-8-23-18(6-1)21-25-19(17-5-3-7-22-16-17)15-20(26-21)24-9-4-10-27-11-13-28-14-12-27/h1-3,5-8,15-16H,4,9-14H2,(H,24,25,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2683 kcal/mol

Physical Properties
Molecular Weight: 377.472 g/mol	logS: -3.29557	SlogP: 1.3177	Reactive groups: 0

Topological Properties
Globularity: 0.0228318	Sterimol/B1: 2.49499	Sterimol/B2: 2.8336	Sterimol/B3: 3.62251
Sterimol/B4: 12.1279	Sterimol/L: 18.6603

Surface and Volume Properties
Accessible surface: 702.928	Positive charged surface: 544.677	Negative charged surface: 153.063	Volume: 377.125
Hydrophobic surface: 573.539	Hydrophilic surface: 129.389

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:

MMs02614428
PEAKDALE-ZINC01738488