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MMsINC code: MMs03460376

Type: Ionized
Formula: C₂₁H₂₆N₃O+

SMILES:

O=C(NCCCCC[NH+](C)C)c1c2nc3c(cc2ccc1)cccc3

InChI:

InChI=1/C21H25N3O/c1-24(2)14-7-3-6-13-22-21(25)18-11-8-10-17-15-16-9-4-5-12-19(16)23-20(17)18/h4-5,8-12,15H,3,6-7,13-14H2,1-2H3,(H,22,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9294 kcal/mol

Physical Properties
Molecular Weight: 336.459 g/mol	logS: -4.44504	SlogP: 2.4326	Reactive groups: 0

Topological Properties
Globularity: 0.0390361	Sterimol/B1: 2.2783	Sterimol/B2: 5.12905	Sterimol/B3: 5.31115
Sterimol/B4: 7.00384	Sterimol/L: 18.1507

Surface and Volume Properties
Accessible surface: 647.247	Positive charged surface: 462.948	Negative charged surface: 173.758	Volume: 355.25
Hydrophobic surface: 534.981	Hydrophilic surface: 112.266

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03460375
PUBCHEM-ZINC05957560