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IBS-ZINC04137399

MMsINC code: MMs01881526

Type: Ionized
Formula: C₂₃H₂₆N₃O₅+

SMILES:

O1CC[NH+](CC1)CCN1C(C(C(=O)c2cc(OC)ccc2)=C(O)C1=O)c1ncccc1

InChI:

InChI=1/C23H25N3O5/c1-30-17-6-4-5-16(15-17)21(27)19-20(18-7-2-3-8-24-18)26(23(29)22(19)28)10-9-25-11-13-31-14-12-25/h2-8,15,20,28H,9-14H2,1H3/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.654 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 424.477 g/mol	logS: -2.97274	SlogP: 0.6791	Reactive groups: 1

Topological Properties
Globularity: 0.0786825	Sterimol/B1: 2.80631	Sterimol/B2: 5.36072	Sterimol/B3: 5.40264
Sterimol/B4: 5.76769	Sterimol/L: 18.7709

Surface and Volume Properties
Accessible surface: 682.397	Positive charged surface: 503.24	Negative charged surface: 179.157	Volume: 404.625
Hydrophobic surface: 537.345	Hydrophilic surface: 145.052

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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:

MMs01881520
IBS-ZINC04137399