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MMsINC code: MMs00529786

Type: Ionized
Formula: C₂₀H₂₆N₅O+

SMILES:

O=C(NCC[NH+](CC)CC)Cn1c2c(nc1-c1ncccc1)cccc2

InChI:

InChI=1/C20H25N5O/c1-3-24(4-2)14-13-22-19(26)15-25-18-11-6-5-9-16(18)23-20(25)17-10-7-8-12-21-17/h5-12H,3-4,13-15H2,1-2H3,(H,22,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8195 kcal/mol

Physical Properties
Molecular Weight: 352.462 g/mol	logS: -3.7954	SlogP: 1.4056	Reactive groups: 0

Topological Properties
Globularity: 0.0954963	Sterimol/B1: 2.20613	Sterimol/B2: 5.90717	Sterimol/B3: 6.42583
Sterimol/B4: 7.15958	Sterimol/L: 15.0155

Surface and Volume Properties
Accessible surface: 643.708	Positive charged surface: 442.491	Negative charged surface: 201.217	Volume: 362.25
Hydrophobic surface: 536.383	Hydrophilic surface: 107.325

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00529785
CHEMBLOCK-ZINC02180675