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ENAMINE-ZINC05601399

MMsINC code: MMs01626144

Type: Ionized
Formula: C₂₃H₂₈N₃O₅+

SMILES:

O(C(=O)c1ccc(cc1NC(=O)CN1CC[NH+](CC1)Cc1ccccc1)C(OC)=O)C

InChI:

InChI=1/C23H27N3O5/c1-30-22(28)18-8-9-19(23(29)31-2)20(14-18)24-21(27)16-26-12-10-25(11-13-26)15-17-6-4-3-5-7-17/h3-9,14H,10-13,15-16H2,1-2H3,(H,24,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.713 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 426.493 g/mol	logS: -4.03856	SlogP: 0.8654	Reactive groups: 0

Topological Properties
Globularity: 0.162776	Sterimol/B1: 2.07728	Sterimol/B2: 4.30849	Sterimol/B3: 6.02275
Sterimol/B4: 11.3954	Sterimol/L: 16.5162

Surface and Volume Properties
Accessible surface: 754.157	Positive charged surface: 558.734	Negative charged surface: 195.422	Volume: 414.625
Hydrophobic surface: 627.47	Hydrophilic surface: 126.687

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs01626143
ENAMINE-ZINC05601399