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ASINEX-ZINC04756218

MMsINC code: MMs00369919

Type: Neutral
Formula: C₂₄H₂₆N₂O₄

SMILES:

O1CCN(CC1)CCCN1C(C(C(=O)c2ccccc2)C(=O)C1=O)c1ccccc1

InChI:

InChI=1/C24H26N2O4/c27-22(19-10-5-2-6-11-19)20-21(18-8-3-1-4-9-18)26(24(29)23(20)28)13-7-12-25-14-16-30-17-15-25/h1-6,8-11,20-21H,7,12-17H2/t20-,21+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1394 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 406.482 g/mol	logS: -4.15208	SlogP: 2.4559	Reactive groups: 0

Topological Properties
Globularity: 0.0963849	Sterimol/B1: 2.51637	Sterimol/B2: 3.52125	Sterimol/B3: 5.78983
Sterimol/B4: 10.3345	Sterimol/L: 18.3914

Surface and Volume Properties
Accessible surface: 693.748	Positive charged surface: 441.597	Negative charged surface: 252.151	Volume: 396.125
Hydrophobic surface: 584.779	Hydrophilic surface: 108.969

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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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Ions/Tautomers related molecules

MMs00369923 ASINEX-ZINC04756218	MMs00369925 ASINEX-ZINC04756218	MMs00369926 ASINEX-ZINC04756218
MMs00369922 ASINEX-ZINC04756218	MMs00369924 ASINEX-ZINC04756218	MMs00369920 ASINEX-ZINC04756218
MMs00369921 ASINEX-ZINC04756218