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MMsINC code: MMs01825117

Type: Ionized
Formula: C₂₃H₂₅N₆O₂+

SMILES:

O1CC[NH+](CC1)CCNC(=O)c1c2nc3c(nc2n(c1N)-c1ccccc1)cccc3

InChI:

InChI=1/C23H24N6O2/c24-21-19(23(30)25-10-11-28-12-14-31-15-13-28)20-22(29(21)16-6-2-1-3-7-16)27-18-9-5-4-8-17(18)26-20/h1-9H,10-15,24H2,(H,25,30)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.776 kcal/mol

Physical Properties
Molecular Weight: 417.493 g/mol	logS: -4.71352	SlogP: 0.8008	Reactive groups: 0

Topological Properties
Globularity: 0.027133	Sterimol/B1: 2.95499	Sterimol/B2: 3.30503	Sterimol/B3: 3.36837
Sterimol/B4: 11.0921	Sterimol/L: 18.6347

Surface and Volume Properties
Accessible surface: 701.581	Positive charged surface: 486.783	Negative charged surface: 214.798	Volume: 399.75
Hydrophobic surface: 562.994	Hydrophilic surface: 138.587

Pharmacophoric Properties
Hydrogen bond donors: 2	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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Parent related molecule:

MMs01825116
IBS-ZINC02291399