MMsINC Database Search


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MMsINC code: MMs03268382

Type: Ionized
Formula: C₂₂H₂₆N₅O₃+

SMILES:

O(C)c1ccc(cc1)C(=O)N=Nc1c2c(n(CN3CC[NH+](CC3)C)c1O)cccc2

InChI:

InChI=1/C22H25N5O3/c1-25-11-13-26(14-12-25)15-27-19-6-4-3-5-18(19)20(22(27)29)23-24-21(28)16-7-9-17(30-2)10-8-16/h3-10,29H,11-15H2,1-2H3/p+1/b24-23+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.898 kcal/mol

Physical Properties
Molecular Weight: 408.482 g/mol	logS: -3.41836	SlogP: 2.3338	Reactive groups: 0

Topological Properties
Globularity: 0.0904615	Sterimol/B1: 2.37667	Sterimol/B2: 2.50232	Sterimol/B3: 5.74313
Sterimol/B4: 11.257	Sterimol/L: 17.6634

Surface and Volume Properties
Accessible surface: 702.27	Positive charged surface: 500.51	Negative charged surface: 197.991	Volume: 398
Hydrophobic surface: 576.955	Hydrophilic surface: 125.315

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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:

MMs03268381
PUBCHEM-ZINC05432619