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PUBCHEM-ZINC05884023

MMsINC code: MMs03427812

Type: Tautomer
Formula: C₂₀H₂₁N₃O₃

SMILES:

O(CC)C(=O)\C(=C\NCC(O)c1ccccc1)\c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C20H21N3O3/c1-2-26-20(25)15(19-22-16-10-6-7-11-17(16)23-19)12-21-13-18(24)14-8-4-3-5-9-14/h3-12,18,21,24H,2,13H2,1H3,(H,22,23)/b15-12-/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8898 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 351.406 g/mol	logS: -3.9598	SlogP: 2.8856	Reactive groups: 0

Topological Properties
Globularity: 0.0353203	Sterimol/B1: 2.57599	Sterimol/B2: 3.61045	Sterimol/B3: 3.66494
Sterimol/B4: 10.3842	Sterimol/L: 18.922

Surface and Volume Properties
Accessible surface: 644.023	Positive charged surface: 400.269	Negative charged surface: 243.754	Volume: 342.125
Hydrophobic surface: 528.356	Hydrophilic surface: 115.667

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

MMs03427811
PUBCHEM-ZINC05884023