MMsINC Database Search


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MMsINC code: MMs00349365

Type: Tautomer
Formula: C₂₀H₂₈N₂O₄

SMILES:

O=C1C(C(=O)C)C(N(CCNCCO)C1=O)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C20H28N2O4/c1-13(24)16-17(14-5-7-15(8-6-14)20(2,3)4)22(19(26)18(16)25)11-9-21-10-12-23/h5-8,16-17,21,23H,9-12H2,1-4H3/t16-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6901 kcal/mol

Physical Properties
Molecular Weight: 360.454 g/mol	logS: -3.58438	SlogP: 1.3191	Reactive groups: 0

Topological Properties
Globularity: 0.109878	Sterimol/B1: 2.82998	Sterimol/B2: 3.22923	Sterimol/B3: 5.11769
Sterimol/B4: 8.69813	Sterimol/L: 16.0343

Surface and Volume Properties
Accessible surface: 627.251	Positive charged surface: 427.839	Negative charged surface: 199.413	Volume: 359
Hydrophobic surface: 405.215	Hydrophilic surface: 222.036

Pharmacophoric Properties
Hydrogen bond donors: 2	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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Parent related molecule:

MMs00349363
ASINEX-ZINC04535661