MMsINC Database Search


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

MMsINC code: MMs00164174

Type: Neutral
Formula: C₂₀H₂₄N₂O₃

SMILES:

O(CC(O)Cn1c2c(nc1C(C)C)cccc2)c1ccc(OC)cc1

InChI:

InChI=1/C20H24N2O3/c1-14(2)20-21-18-6-4-5-7-19(18)22(20)12-15(23)13-25-17-10-8-16(24-3)9-11-17/h4-11,14-15,23H,12-13H2,1-3H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1515 kcal/mol

Physical Properties
Molecular Weight: 340.423 g/mol	logS: -3.78698	SlogP: 3.8746	Reactive groups: 0

Topological Properties
Globularity: 0.0693933	Sterimol/B1: 2.48417	Sterimol/B2: 2.49788	Sterimol/B3: 5.59711
Sterimol/B4: 9.19753	Sterimol/L: 18.652

Surface and Volume Properties
Accessible surface: 628.885	Positive charged surface: 418.935	Negative charged surface: 209.95	Volume: 345.375
Hydrophobic surface: 523.743	Hydrophilic surface: 105.142

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.