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ENAMINE-ZINC03258886

MMsINC code: MMs01335431

Type: Ionized
Formula: C₂₃H₂₉N₂O₄-

SMILES:

O=C([O-])c1ccc(cc1)C=C(C(=O)NC1CCCCC1)C(=O)NC1CCCCC1

InChI:

InChI=1/C23H30N2O4/c26-21(24-18-7-3-1-4-8-18)20(22(27)25-19-9-5-2-6-10-19)15-16-11-13-17(14-12-16)23(28)29/h11-15,18-19H,1-10H2,(H,24,26)(H,25,27)(H,28,29)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.4452 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 397.495 g/mol	logS: -5.39112	SlogP: 2.3313	Reactive groups: 0

Topological Properties
Globularity: 0.0624793	Sterimol/B1: 2.53474	Sterimol/B2: 2.81954	Sterimol/B3: 4.87415
Sterimol/B4: 8.94833	Sterimol/L: 17.8458

Surface and Volume Properties
Accessible surface: 684.901	Positive charged surface: 467.192	Negative charged surface: 217.709	Volume: 394.25
Hydrophobic surface: 543.221	Hydrophilic surface: 141.68

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
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:

MMs01335430
ENAMINE-ZINC03258886