MMsINC Database Search


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MMsINC code: MMs03516390

Type: Neutral
Formula: C₁₅H₂₁N₆O₄+

SMILES:

O=C1N(C)C(=O)N(c2[nH]c[n+](c12)CC(=O)N1CCN(CC1)C(=O)C)C

InChI:

InChI=1/C15H20N6O4/c1-10(22)19-4-6-20(7-5-19)11(23)8-21-9-16-13-12(21)14(24)18(3)15(25)17(13)2/h9H,4-8H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8601 kcal/mol

Physical Properties
Molecular Weight: 349.371 g/mol	logS: -0.9533	SlogP: -1.0989	Reactive groups: 0

Topological Properties
Globularity: 0.0668034	Sterimol/B1: 2.70379	Sterimol/B2: 4.60609	Sterimol/B3: 4.62582
Sterimol/B4: 5.1889	Sterimol/L: 17.6644

Surface and Volume Properties
Accessible surface: 576.758	Positive charged surface: 466.339	Negative charged surface: 110.419	Volume: 313.25
Hydrophobic surface: 391.204	Hydrophilic surface: 185.554

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 3
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: no related molecules available.