MMsINC Database Search


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MMsINC code: MMs00401449

Type: Neutral
Formula: C₂₁H₂₁NO₄

SMILES:

O=C1C(C(=O)c2ccccc2)C(N(CCOC)C1=O)c1ccc(cc1)C

InChI:

InChI=1/C21H21NO4/c1-14-8-10-15(11-9-14)18-17(19(23)16-6-4-3-5-7-16)20(24)21(25)22(18)12-13-26-2/h3-11,17-18H,12-13H2,1-2H3/t17-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0117 kcal/mol

Physical Properties
Molecular Weight: 351.402 g/mol	logS: -4.3775	SlogP: 2.68842	Reactive groups: 0

Topological Properties
Globularity: 0.206811	Sterimol/B1: 2.26857	Sterimol/B2: 3.35842	Sterimol/B3: 5.60323
Sterimol/B4: 11.1988	Sterimol/L: 13.5767

Surface and Volume Properties
Accessible surface: 612.197	Positive charged surface: 378.77	Negative charged surface: 233.426	Volume: 341.625
Hydrophobic surface: 521.526	Hydrophilic surface: 90.671

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

MMs00401452 ASINEX-ZINC04906467	MMs00401450 ASINEX-ZINC04906467	MMs00401451 ASINEX-ZINC04906467
MMs00401453 ASINEX-ZINC04906467