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MMsINC code: MMs01832286

Type: Ionized
Formula: C₁₇H₂₆N₇O₅+

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)CC(=O)N)C[NH+]1CCN(CC1)C(OCC)=O)C

InChI:

InChI=1/C17H25N7O5/c1-4-29-17(28)23-7-5-22(6-8-23)10-12-19-14-13(24(12)9-11(18)25)15(26)21(3)16(27)20(14)2/h4-10H2,1-3H3,(H2,18,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-26.1176 kcal/mol

Physical Properties
Molecular Weight: 408.439 g/mol	logS: -1.26522	SlogP: -1.6	Reactive groups: 0

Topological Properties
Globularity: 0.0905415	Sterimol/B1: 2.93301	Sterimol/B2: 3.17209	Sterimol/B3: 5.24892
Sterimol/B4: 7.92867	Sterimol/L: 17.7403

Surface and Volume Properties
Accessible surface: 654.697	Positive charged surface: 545.192	Negative charged surface: 109.505	Volume: 371
Hydrophobic surface: 424.84	Hydrophilic surface: 229.857

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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: 1	Oprea's lead like rule: 1

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Parent related molecule:

MMs01832285
IBS-ZINC02323715