MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00348896

Type: Tautomer
Formula: C₂₀H₂₁N₃O₄

SMILES:

O=C1/C(=C(\O)/c2ccccc2)/C(N(CCNCCO)C1=O)c1ncccc1

InChI:

InChI=1/C20H21N3O4/c24-13-11-21-10-12-23-17(15-8-4-5-9-22-15)16(19(26)20(23)27)18(25)14-6-2-1-3-7-14/h1-9,17,21,24-25H,10-13H2/b18-16+/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.231 kcal/mol

Physical Properties
Molecular Weight: 367.405 g/mol	logS: -2.32178	SlogP: 1.1807	Reactive groups: 1

Topological Properties
Globularity: 0.0947785	Sterimol/B1: 2.20228	Sterimol/B2: 3.82188	Sterimol/B3: 4.18625
Sterimol/B4: 8.7965	Sterimol/L: 18.0994

Surface and Volume Properties
Accessible surface: 634.102	Positive charged surface: 421.701	Negative charged surface: 212.402	Volume: 349.375
Hydrophobic surface: 470.782	Hydrophilic surface: 163.32

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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

search links for this molecule:

Parent related molecule:

MMs00348893
ASINEX-ZINC04535180