MMsINC Database Search


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

MMsINC code: MMs02006917

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

O(C)c1ccccc1C(=O)NCCc1cc2c(nc1O)c(C)c(cc2)C

InChI:

InChI=1/C21H22N2O3/c1-13-8-9-15-12-16(20(24)23-19(15)14(13)2)10-11-22-21(25)17-6-4-5-7-18(17)26-3/h4-9,12H,10-11H2,1-3H3,(H,22,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2788 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -4.583	SlogP: 3.53831	Reactive groups: 0

Topological Properties
Globularity: 0.0543717	Sterimol/B1: 3.41402	Sterimol/B2: 4.62122	Sterimol/B3: 5.07942
Sterimol/B4: 5.1291	Sterimol/L: 19.5598

Surface and Volume Properties
Accessible surface: 638.775	Positive charged surface: 412.774	Negative charged surface: 221.028	Volume: 344.125
Hydrophobic surface: 532.663	Hydrophilic surface: 106.112

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.