MMsINC Database Search


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

MMsINC code: MMs00101946

Type: Tautomer
Formula: C₂₀H₁₉NO₃

SMILES:

O=C1/C(=C(\O)/C)/C(N(CCc2ccccc2)C1=O)c1ccccc1

InChI:

InChI=1/C20H19NO3/c1-14(22)17-18(16-10-6-3-7-11-16)21(20(24)19(17)23)13-12-15-8-4-2-5-9-15/h2-11,18,22H,12-13H2,1H3/b17-14+/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6485 kcal/mol

Physical Properties
Molecular Weight: 321.376 g/mol	logS: -3.93143	SlogP: 3.30917	Reactive groups: 1

Topological Properties
Globularity: 0.0914573	Sterimol/B1: 3.46922	Sterimol/B2: 3.99048	Sterimol/B3: 4.20337
Sterimol/B4: 6.89654	Sterimol/L: 15.8374

Surface and Volume Properties
Accessible surface: 546.878	Positive charged surface: 319.362	Negative charged surface: 227.516	Volume: 315.25
Hydrophobic surface: 441.856	Hydrophilic surface: 105.022

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs00101944
ASINEX-ZINC00261546