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ASINEX-ZINC04813381

MMsINC code: MMs00372317

Type: Ionized
Formula: C₂₄H₂₉N₂O₅+

SMILES:

O(C)c1cc(ccc1OC)C1N(CCC[NH+](C)C)C(=O)C(O)=C1C(=O)c1ccccc1

InChI:

InChI=1/C24H28N2O5/c1-25(2)13-8-14-26-21(17-11-12-18(30-3)19(15-17)31-4)20(23(28)24(26)29)22(27)16-9-6-5-7-10-16/h5-7,9-12,15,21,28H,8,13-14H2,1-4H3/p+1/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1308 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 425.505 g/mol	logS: -4.03863	SlogP: 1.9122	Reactive groups: 1

Topological Properties
Globularity: 0.214216	Sterimol/B1: 3.43719	Sterimol/B2: 5.56426	Sterimol/B3: 5.74004
Sterimol/B4: 7.52516	Sterimol/L: 16.268

Surface and Volume Properties
Accessible surface: 694.507	Positive charged surface: 540.1	Negative charged surface: 154.406	Volume: 422
Hydrophobic surface: 513.396	Hydrophilic surface: 181.111

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs00372313
ASINEX-ZINC04813381