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MMsINC code: MMs01374930

Type: Neutral
Formula: C₁₈H₂₃N₄O₃+

SMILES:

O(C(=O)c1ccc(NC(=O)c2nccnc2)cc1)CC[NH+](CC)CC

InChI:

InChI=1/C18H22N4O3/c1-3-22(4-2)11-12-25-18(24)14-5-7-15(8-6-14)21-17(23)16-13-19-9-10-20-16/h5-10,13H,3-4,11-12H2,1-2H3,(H,21,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6206 kcal/mol

Physical Properties
Molecular Weight: 343.407 g/mol	logS: -1.90116	SlogP: 0.8104	Reactive groups: 0

Topological Properties
Globularity: 0.0431335	Sterimol/B1: 2.54875	Sterimol/B2: 4.94798	Sterimol/B3: 5.1628
Sterimol/B4: 5.84794	Sterimol/L: 19.0253

Surface and Volume Properties
Accessible surface: 628.932	Positive charged surface: 457.713	Negative charged surface: 171.219	Volume: 340.25
Hydrophobic surface: 455.749	Hydrophilic surface: 173.183

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules

MMs01374931
ENAMINE-ZINC03328322