MMsINC Database Search


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

MMsINC code: MMs03545173

Type: Neutral
Formula: C₁₉H₁₇NO₂

SMILES:

OC(=O)C(N)C(c1cc2c(cc1)cccc2)c1ccccc1

InChI:

InChI=1/C19H17NO2/c20-18(19(21)22)17(14-7-2-1-3-8-14)16-11-10-13-6-4-5-9-15(13)12-16/h1-12,17-18H,20H2,(H,21,22)/t17-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.232 kcal/mol

Physical Properties
Molecular Weight: 291.35 g/mol	logS: -4.62745	SlogP: 3.3836	Reactive groups: 0

Topological Properties
Globularity: 0.165886	Sterimol/B1: 2.84037	Sterimol/B2: 3.40436	Sterimol/B3: 4.55847
Sterimol/B4: 7.56818	Sterimol/L: 14.3878

Surface and Volume Properties
Accessible surface: 506.41	Positive charged surface: 291.238	Negative charged surface: 205.09	Volume: 286.875
Hydrophobic surface: 395.037	Hydrophilic surface: 111.373

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.