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MMsINC code: MMs03460381

Type: Ionized
Formula: C₂₀H₂₅N₄O+

SMILES:

O=C(NCCCC[NH+](C)C)c1c2nc3c(cccc3)c(N)c2ccc1

InChI:

InChI=1/C20H24N4O/c1-24(2)13-6-5-12-22-20(25)16-10-7-9-15-18(21)14-8-3-4-11-17(14)23-19(15)16/h3-4,7-11H,5-6,12-13H2,1-2H3,(H2,21,23)(H,22,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4426 kcal/mol

Physical Properties
Molecular Weight: 337.447 g/mol	logS: -3.96415	SlogP: 1.6247	Reactive groups: 0

Topological Properties
Globularity: 0.0412765	Sterimol/B1: 2.08279	Sterimol/B2: 5.17525	Sterimol/B3: 5.29992
Sterimol/B4: 7.09287	Sterimol/L: 17.5535

Surface and Volume Properties
Accessible surface: 627.284	Positive charged surface: 455.605	Negative charged surface: 161.447	Volume: 346.875
Hydrophobic surface: 471.609	Hydrophilic surface: 155.675

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs03460380
PUBCHEM-ZINC05957572