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MMsINC code: MMs01876711

Type: Ionized
Formula: C₂₂H₂₁N₆O+

SMILES:

o1c2c(ncnc2N2CC[NH+](CC2)Cc2[nH]c3c(n2)cccc3)c2c1cccc2

InChI:

InChI=1/C22H20N6O/c1-4-8-18-15(5-1)20-21(29-18)22(24-14-23-20)28-11-9-27(10-12-28)13-19-25-16-6-2-3-7-17(16)26-19/h1-8,14H,9-13H2,(H,25,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4353 kcal/mol

Physical Properties
Molecular Weight: 385.451 g/mol	logS: -5.82898	SlogP: 2.4238	Reactive groups: 0

Topological Properties
Globularity: 0.0389662	Sterimol/B1: 2.88398	Sterimol/B2: 3.50095	Sterimol/B3: 4.12306
Sterimol/B4: 7.70436	Sterimol/L: 19.5963

Surface and Volume Properties
Accessible surface: 664.072	Positive charged surface: 470.519	Negative charged surface: 187.53	Volume: 369.5
Hydrophobic surface: 525.605	Hydrophilic surface: 138.467

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

search links for this molecule:

Parent related molecule:

MMs01876710
IBS-ZINC04040060