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MMsINC code: MMs01912904

Type: Ionized
Formula: C₂₁H₂₇N₄O₂+

SMILES:

O(C)c1cccc(-c2nc(NCC[NH+](CC)CC)c3c(n2)cccc3)c1O

InChI:

InChI=1/C21H26N4O2/c1-4-25(5-2)14-13-22-20-15-9-6-7-11-17(15)23-21(24-20)16-10-8-12-18(27-3)19(16)26/h6-12,26H,4-5,13-14H2,1-3H3,(H,22,23,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.084 kcal/mol

Physical Properties
Molecular Weight: 367.473 g/mol	logS: -5.14415	SlogP: 2.3476	Reactive groups: 0

Topological Properties
Globularity: 0.05357	Sterimol/B1: 2.00263	Sterimol/B2: 5.02296	Sterimol/B3: 5.62447
Sterimol/B4: 8.36505	Sterimol/L: 17.341

Surface and Volume Properties
Accessible surface: 678.278	Positive charged surface: 471.754	Negative charged surface: 196.569	Volume: 374.375
Hydrophobic surface: 542.086	Hydrophilic surface: 136.192

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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:

MMs01912903
IBS-ZINC05024811