MMsINC Database Search


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

MMsINC code: MMs00598061

Type: Neutral
Formula: C₂₂H₁₉NO₃

SMILES:

O\1c2c3c(ccc(OC)c3ccc2)C(=O)/C/1=C/c1ccc(N(C)C)cc1

InChI:

InChI=1/C22H19NO3/c1-23(2)15-9-7-14(8-10-15)13-20-22(24)17-11-12-18(25-3)16-5-4-6-19(26-20)21(16)17/h4-13H,1-3H3/b20-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.056 kcal/mol

Physical Properties
Molecular Weight: 345.398 g/mol	logS: -6.40416	SlogP: 4.5306	Reactive groups: 1

Topological Properties
Globularity: 0.0237061	Sterimol/B1: 2.81208	Sterimol/B2: 3.35356	Sterimol/B3: 3.47374
Sterimol/B4: 6.90938	Sterimol/L: 18.4492

Surface and Volume Properties
Accessible surface: 595.264	Positive charged surface: 402.784	Negative charged surface: 182.209	Volume: 334.875
Hydrophobic surface: 552.215	Hydrophilic surface: 43.049

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.