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IFLAB-ZINC04568802

MMsINC code: MMs02059395

Type: Ionized
Formula: C₂₃H₂₈N₃O₅+

SMILES:

O1CC[NH+](CC1)C(CNC(=O)C(=O)NCc1ccccc1C)c1cc2OCOc2cc1

InChI:

InChI=1/C23H27N3O5/c1-16-4-2-3-5-18(16)13-24-22(27)23(28)25-14-19(26-8-10-29-11-9-26)17-6-7-20-21(12-17)31-15-30-20/h2-7,12,19H,8-11,13-15H2,1H3,(H,24,27)(H,25,28)/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.059 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 426.493 g/mol	logS: -4.06548	SlogP: 0.47442	Reactive groups: 0

Topological Properties
Globularity: 0.0749448	Sterimol/B1: 2.33299	Sterimol/B2: 4.21586	Sterimol/B3: 5.80352
Sterimol/B4: 8.95063	Sterimol/L: 18.6504

Surface and Volume Properties
Accessible surface: 712.943	Positive charged surface: 512.186	Negative charged surface: 200.757	Volume: 412.5
Hydrophobic surface: 549.348	Hydrophilic surface: 163.595

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:

MMs02059394
IFLAB-ZINC04568802