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MMsINC code: MMs00766472

Type: Ionized
Formula: C₁₇H₂₇N₆O₄+

SMILES:

O1CCN(CC1)c1nc2N(C)C(=O)N(C)C(=O)c2n1CC[NH+]1CCOCC1

InChI:

InChI=1/C17H26N6O4/c1-19-14-13(15(24)20(2)17(19)25)23(4-3-21-5-9-26-10-6-21)16(18-14)22-7-11-27-12-8-22/h3-12H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0269 kcal/mol

Physical Properties
Molecular Weight: 379.441 g/mol	logS: -1.67394	SlogP: -1.457	Reactive groups: 0

Topological Properties
Globularity: 0.129219	Sterimol/B1: 2.88654	Sterimol/B2: 4.49833	Sterimol/B3: 5.47155
Sterimol/B4: 8.10551	Sterimol/L: 14.5085

Surface and Volume Properties
Accessible surface: 615.858	Positive charged surface: 548.749	Negative charged surface: 67.1091	Volume: 355.125
Hydrophobic surface: 482.613	Hydrophilic surface: 133.245

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs00766471
CHEMBRIDGE-ZINC04226023