MMsINC Database Search


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

MMsINC code: MMs03452331

Type: Neutral
Formula: C₂₀H₂₄N₂O₃

SMILES:

O(C)c1cc(ccc1)COCC(O)Cn1c2cc(C)c(cc2nc1)C

InChI:

InChI=1/C20H24N2O3/c1-14-7-19-20(8-15(14)2)22(13-21-19)10-17(23)12-25-11-16-5-4-6-18(9-16)24-3/h4-9,13,17,23H,10-12H2,1-3H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2781 kcal/mol

Physical Properties
Molecular Weight: 340.423 g/mol	logS: -4.40481	SlogP: 3.77224	Reactive groups: 0

Topological Properties
Globularity: 0.0568379	Sterimol/B1: 2.7201	Sterimol/B2: 3.51875	Sterimol/B3: 4.56259
Sterimol/B4: 7.18698	Sterimol/L: 18.7139

Surface and Volume Properties
Accessible surface: 642.737	Positive charged surface: 449.325	Negative charged surface: 193.412	Volume: 344.125
Hydrophobic surface: 563.652	Hydrophilic surface: 79.085

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.