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PUBCHEM-ZINC06871433

MMsINC code: MMs03884913

Type: Ionized
Formula: C₂₃H₂₆N₅O+

SMILES:

O(C)c1ccc(-n2cc(c3c2ncnc3NCC[NH+](C)C)-c2ccccc2)cc1

InChI:

InChI=1/C23H25N5O/c1-27(2)14-13-24-22-21-20(17-7-5-4-6-8-17)15-28(23(21)26-16-25-22)18-9-11-19(29-3)12-10-18/h4-12,15-16H,13-14H2,1-3H3,(H,24,25,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4225 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 388.495 g/mol	logS: -5.99055	SlogP: 2.6525	Reactive groups: 0

Topological Properties
Globularity: 0.0293633	Sterimol/B1: 2.57655	Sterimol/B2: 4.31966	Sterimol/B3: 4.51266
Sterimol/B4: 7.725	Sterimol/L: 20.6249

Surface and Volume Properties
Accessible surface: 708.605	Positive charged surface: 533.016	Negative charged surface: 171.206	Volume: 396
Hydrophobic surface: 575.794	Hydrophilic surface: 132.811

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs03884912
PUBCHEM-ZINC06871433