MMsINC Database Search


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MMsINC code: MMs03467137

Type: Neutral
Formula: C₁₅H₂₃N₆O₄+

SMILES:

O=C1N(C)C(=O)N(c2[nH]c[n+](c12)CN1CCN(CC1)C(OCC)=O)C

InChI:

InChI=1/C15H22N6O4/c1-4-25-15(24)20-7-5-19(6-8-20)10-21-9-16-12-11(21)13(22)18(3)14(23)17(12)2/h9H,4-8,10H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.5012 kcal/mol

Physical Properties
Molecular Weight: 351.387 g/mol	logS: -0.88678	SlogP: -0.058	Reactive groups: 0

Topological Properties
Globularity: 0.0824128	Sterimol/B1: 2.77626	Sterimol/B2: 3.22821	Sterimol/B3: 4.48718
Sterimol/B4: 8.02601	Sterimol/L: 15.6634

Surface and Volume Properties
Accessible surface: 592.055	Positive charged surface: 511.101	Negative charged surface: 80.9545	Volume: 317.75
Hydrophobic surface: 415.119	Hydrophilic surface: 176.936

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.