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MMsINC code: MMs02264310

Type: Ionized
Formula: C₁₇H₂₃N₆O+

SMILES:

O(C)c1ccc(Nc2ncnc3[nH]cnc23)cc1C[NH+](CC)CC

InChI:

InChI=1/C17H22N6O/c1-4-23(5-2)9-12-8-13(6-7-14(12)24-3)22-17-15-16(19-10-18-15)20-11-21-17/h6-8,10-11H,4-5,9H2,1-3H3,(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)=45.3877 kcal/mol

Physical Properties
Molecular Weight: 327.412 g/mol	logS: -3.95538	SlogP: 1.7962	Reactive groups: 0

Topological Properties
Globularity: 0.0409315	Sterimol/B1: 2.23218	Sterimol/B2: 2.49808	Sterimol/B3: 4.73325
Sterimol/B4: 8.1527	Sterimol/L: 17.7507

Surface and Volume Properties
Accessible surface: 600.065	Positive charged surface: 481.455	Negative charged surface: 118.609	Volume: 329.5
Hydrophobic surface: 416.516	Hydrophilic surface: 183.549

Pharmacophoric Properties
Hydrogen bond donors: 4	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

search links for this molecule:

Parent related molecule:

MMs02264309
NCID-ZINC01614477