MMsINC Database Search


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

MMsINC code: MMs01567927

Type: Neutral
Formula: C₁₈H₁₈N₂O₃

SMILES:

O(C)c1cc(ccc1)C1=NN(C(=O)C)C(C1)c1ccccc1O

InChI:

InChI=1/C18H18N2O3/c1-12(21)20-17(15-8-3-4-9-18(15)22)11-16(19-20)13-6-5-7-14(10-13)23-2/h3-10,17,22H,11H2,1-2H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5795 kcal/mol

Physical Properties
Molecular Weight: 310.353 g/mol	logS: -3.45751	SlogP: 3.1939	Reactive groups: 0

Topological Properties
Globularity: 0.0914895	Sterimol/B1: 2.30826	Sterimol/B2: 3.07163	Sterimol/B3: 4.96568
Sterimol/B4: 8.4975	Sterimol/L: 15.7307

Surface and Volume Properties
Accessible surface: 559.983	Positive charged surface: 359.391	Negative charged surface: 200.591	Volume: 302.125
Hydrophobic surface: 468.493	Hydrophilic surface: 91.49

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.