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MMsINC code: MMs00437136

Type: Ionized
Formula: C₁₈H₂₄N₄O₂+2

SMILES:

O=C(NCC[NH+](Cc1ccccc1)C)c1cc([n+](cc1)C)\C=N\O

InChI:

InChI=1/C18H22N4O2/c1-21(14-15-6-4-3-5-7-15)11-9-19-18(23)16-8-10-22(2)17(12-16)13-20-24/h3-8,10,12-13H,9,11,14H2,1-2H3,(H,19,23)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0975 kcal/mol

Physical Properties
Molecular Weight: 328.416 g/mol	logS: -1.75814	SlogP: 0.3895	Reactive groups: 0

Topological Properties
Globularity: 0.0239271	Sterimol/B1: 2.7108	Sterimol/B2: 2.97711	Sterimol/B3: 3.75286
Sterimol/B4: 7.00843	Sterimol/L: 19.7872

Surface and Volume Properties
Accessible surface: 641.668	Positive charged surface: 470.057	Negative charged surface: 171.611	Volume: 337.75
Hydrophobic surface: 424.506	Hydrophilic surface: 217.162

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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:

MMs00437135
ASINEX-ZINC05018113