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MMsINC code: MMs00256974

Type: Ionized
Formula: C₂₀H₂₅N₄O+

SMILES:

O(C)c1ccc(cc1)-c1nc(NCCC[NH+](C)C)c2c(n1)cccc2

InChI:

InChI=1/C20H24N4O/c1-24(2)14-6-13-21-20-17-7-4-5-8-18(17)22-19(23-20)15-9-11-16(25-3)12-10-15/h4-5,7-12H,6,13-14H2,1-3H3,(H,21,22,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.602 kcal/mol

Physical Properties
Molecular Weight: 337.447 g/mol	logS: -5.05345	SlogP: 2.2519	Reactive groups: 0

Topological Properties
Globularity: 0.0233963	Sterimol/B1: 2.23286	Sterimol/B2: 4.33559	Sterimol/B3: 5.6369
Sterimol/B4: 9.26413	Sterimol/L: 16.6246

Surface and Volume Properties
Accessible surface: 657.973	Positive charged surface: 490.143	Negative charged surface: 156.229	Volume: 353.5
Hydrophobic surface: 544.612	Hydrophilic surface: 113.361

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

search links for this molecule:

Parent related molecule:

MMs00256973
ASINEX-ZINC01776894