MMsINC Database Search


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

MMsINC code: MMs03006164

Type: Neutral
Formula: C₂₀H₁₈N₂O₃

SMILES:

O(c1ccc(cc1)C)c1ccc(OCC(=O)Nc2ccncc2)cc1

InChI:

InChI=1/C20H18N2O3/c1-15-2-4-18(5-3-15)25-19-8-6-17(7-9-19)24-14-20(23)22-16-10-12-21-13-11-16/h2-13H,14H2,1H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.949 kcal/mol

Physical Properties
Molecular Weight: 334.375 g/mol	logS: -4.43018	SlogP: 4.19982	Reactive groups: 0

Topological Properties
Globularity: 0.0336057	Sterimol/B1: 2.48025	Sterimol/B2: 2.57328	Sterimol/B3: 5.11601
Sterimol/B4: 5.77028	Sterimol/L: 20.8459

Surface and Volume Properties
Accessible surface: 615.395	Positive charged surface: 397.966	Negative charged surface: 217.429	Volume: 323.5
Hydrophobic surface: 545.156	Hydrophilic surface: 70.239

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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:

Ions/Tautomers related molecules: no related molecules available.