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MMsINC code: MMs01943418

Type: Ionized
Formula: C₁₉H₂₈N₅O+

SMILES:

o1cccc1Cn1c2ncnc(NCC[NH+](CC)CC)c2c(C)c1C

InChI:

InChI=1/C19H27N5O/c1-5-23(6-2)10-9-20-18-17-14(3)15(4)24(19(17)22-13-21-18)12-16-8-7-11-25-16/h7-8,11,13H,5-6,9-10,12H2,1-4H3,(H,20,21,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.9021 kcal/mol

Physical Properties
Molecular Weight: 342.467 g/mol	logS: -4.33768	SlogP: 2.29244	Reactive groups: 0

Topological Properties
Globularity: 0.0900655	Sterimol/B1: 2.18125	Sterimol/B2: 5.01834	Sterimol/B3: 5.06492
Sterimol/B4: 6.33992	Sterimol/L: 17.3333

Surface and Volume Properties
Accessible surface: 649.191	Positive charged surface: 462.965	Negative charged surface: 180.594	Volume: 360.875
Hydrophobic surface: 519.401	Hydrophilic surface: 129.79

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

search links for this molecule:

Parent related molecule:

MMs01943417
IBS-ZINC05349122