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MMsINC code: MMs02280187

Type: Ionized
Formula: C₂₀H₂₃N₄O+

SMILES:

O=C(NCCC[NH+](C)C)c1c2c(ncc1-c1cccnc1)cccc2

InChI:

InChI=1/C20H22N4O/c1-24(2)12-6-11-22-20(25)19-16-8-3-4-9-18(16)23-14-17(19)15-7-5-10-21-13-15/h3-5,7-10,13-14H,6,11-12H2,1-2H3,(H,22,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3037 kcal/mol

Physical Properties
Molecular Weight: 335.431 g/mol	logS: -3.36306	SlogP: 1.5612	Reactive groups: 0

Topological Properties
Globularity: 0.0532559	Sterimol/B1: 2.97451	Sterimol/B2: 3.43591	Sterimol/B3: 3.91129
Sterimol/B4: 7.69679	Sterimol/L: 16.466

Surface and Volume Properties
Accessible surface: 589.279	Positive charged surface: 439.87	Negative charged surface: 143.855	Volume: 345
Hydrophobic surface: 469.484	Hydrophilic surface: 119.795

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:

MMs02280186
NCID-ZINC01637042