MMsINC Database Search


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

MMsINC code: MMs00857077

Type: Neutral
Formula: C₂₃H₂₀N₂O₃

SMILES:

O(C)c1ccc(cc1)-c1nc([nH]c1-c1ccc(OC)cc1)-c1ccccc1O

InChI:

InChI=1/C23H20N2O3/c1-27-17-11-7-15(8-12-17)21-22(16-9-13-18(28-2)14-10-16)25-23(24-21)19-5-3-4-6-20(19)26/h3-14,26H,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.35 kcal/mol

Physical Properties
Molecular Weight: 372.424 g/mol	logS: -7.20393	SlogP: 5.1335	Reactive groups: 0

Topological Properties
Globularity: 0.040491	Sterimol/B1: 2.22038	Sterimol/B2: 2.50756	Sterimol/B3: 3.99313
Sterimol/B4: 9.5472	Sterimol/L: 16.9404

Surface and Volume Properties
Accessible surface: 646.779	Positive charged surface: 437.248	Negative charged surface: 209.532	Volume: 358.25
Hydrophobic surface: 572.055	Hydrophilic surface: 74.724

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.