MMsINC Database Search


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

MMsINC code: MMs03310112

Type: Neutral
Formula: C₂₃H₂₅NO₃

SMILES:

O(Cc1ccccc1)c1ccc(OCC(O)CNc2ccc(cc2)C)cc1

InChI:

InChI=1/C23H25NO3/c1-18-7-9-20(10-8-18)24-15-21(25)17-27-23-13-11-22(12-14-23)26-16-19-5-3-2-4-6-19/h2-14,21,24-25H,15-17H2,1H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.6 kcal/mol

Physical Properties
Molecular Weight: 363.457 g/mol	logS: -5.11572	SlogP: 4.69222	Reactive groups: 0

Topological Properties
Globularity: 0.0184391	Sterimol/B1: 2.34793	Sterimol/B2: 3.58128	Sterimol/B3: 3.64512
Sterimol/B4: 7.54547	Sterimol/L: 23.9752

Surface and Volume Properties
Accessible surface: 708.008	Positive charged surface: 431.379	Negative charged surface: 276.629	Volume: 373.25
Hydrophobic surface: 634.297	Hydrophilic surface: 73.711

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:

Ions/Tautomers related molecules: no related molecules available.