MMsINC Database Search


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

MMsINC code: MMs01793463

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

O(C)c1ccccc1\C=C\C(=O)NCCc1c2c([nH]c1)cc(OC)cc2

InChI:

InChI=1/C21H22N2O3/c1-25-17-8-9-18-16(14-23-19(18)13-17)11-12-22-21(24)10-7-15-5-3-4-6-20(15)26-2/h3-10,13-14,23H,11-12H2,1-2H3,(H,22,24)/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0424 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -4.25686	SlogP: 3.55717	Reactive groups: 0

Topological Properties
Globularity: 0.053868	Sterimol/B1: 2.11277	Sterimol/B2: 3.52142	Sterimol/B3: 5.1592
Sterimol/B4: 7.91713	Sterimol/L: 20.0812

Surface and Volume Properties
Accessible surface: 668.089	Positive charged surface: 448.163	Negative charged surface: 215.205	Volume: 348.75
Hydrophobic surface: 554.893	Hydrophilic surface: 113.196

Pharmacophoric Properties
Hydrogen bond donors: 2	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.