MMsINC Database Search


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MMsINC code: MMs01107940

Type: Neutral
Formula: C₂₃H₂₆N₄O₆

SMILES:

O1CCN(CC1)c1cc(N2CCN(CC2)C(=O)c2cc3OCCOc3cc2)ccc1[N+](=O)[O-
]

InChI:

InChI=1/C23H26N4O6/c28-23(17-1-4-21-22(15-17)33-14-13-32-21)26-7-5-24(6-8-26)18-2-3-19(27(29)30)20(16-18)25-9-11-31-12-10-25/h1-4,15-16H,5-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=276.959 kcal/mol

Physical Properties
Molecular Weight: 454.483 g/mol	logS: -4.55433	SlogP: 2.165	Reactive groups: 0

Topological Properties
Globularity: 0.0694851	Sterimol/B1: 2.8657	Sterimol/B2: 4.22893	Sterimol/B3: 5.05569
Sterimol/B4: 7.05912	Sterimol/L: 17.5078

Surface and Volume Properties
Accessible surface: 708.093	Positive charged surface: 507.45	Negative charged surface: 200.643	Volume: 408.375
Hydrophobic surface: 552.528	Hydrophilic surface: 155.565

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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: 0

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Ions/Tautomers related molecules: no related molecules available.