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ASINEX-ZINC04487129

MMsINC code: MMs00340703

Type: Ionized
Formula: C₂₂H₃₀N₃O₅+

SMILES:

O(C)c1cc2c(N(CC=C)C(=O)C(C(=O)NCC3[NH+](CCC3)CC)=C2O)cc1OC

InChI:

InChI=1/C22H29N3O5/c1-5-9-25-16-12-18(30-4)17(29-3)11-15(16)20(26)19(22(25)28)21(27)23-13-14-8-7-10-24(14)6-2/h5,11-12,14,26H,1,6-10,13H2,2-4H3,(H,23,27)/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5805 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 416.498 g/mol	logS: -3.31552	SlogP: 0.6889	Reactive groups: 0

Topological Properties
Globularity: 0.0579253	Sterimol/B1: 2.86206	Sterimol/B2: 5.07113	Sterimol/B3: 5.71282
Sterimol/B4: 7.83414	Sterimol/L: 19.4004

Surface and Volume Properties
Accessible surface: 712.6	Positive charged surface: 561.268	Negative charged surface: 151.332	Volume: 407
Hydrophobic surface: 529.707	Hydrophilic surface: 182.893

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:

MMs00340702
ASINEX-ZINC04487129