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MMsINC code: MMs03460586

Type: Ionized
Formula: C₁₈H₂₁N₄O+

SMILES:

O=C(NCC[NH+](C)C)c1cc2nc3c(cccc3)c(N)c2cc1

InChI:

InChI=1/C18H20N4O/c1-22(2)10-9-20-18(23)12-7-8-14-16(11-12)21-15-6-4-3-5-13(15)17(14)19/h3-8,11H,9-10H2,1-2H3,(H2,19,21)(H,20,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3684 kcal/mol

Physical Properties
Molecular Weight: 309.393 g/mol	logS: -3.56061	SlogP: 0.8445	Reactive groups: 0

Topological Properties
Globularity: 0.0213012	Sterimol/B1: 2.36098	Sterimol/B2: 4.19522	Sterimol/B3: 4.55155
Sterimol/B4: 5.15461	Sterimol/L: 19.2149

Surface and Volume Properties
Accessible surface: 579.725	Positive charged surface: 412.451	Negative charged surface: 156.854	Volume: 311.5
Hydrophobic surface: 408.067	Hydrophilic surface: 171.658

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:

MMs03460585
PUBCHEM-ZINC05957830