MMsINC Database Search


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

MMsINC code: MMs01630516

Type: Neutral
Formula: C₁₈H₁₉NO₃

SMILES:

O1CCOc2c1cc(cc2)CCNC(=O)Cc1ccccc1

InChI:

InChI=1/C18H19NO3/c20-18(13-14-4-2-1-3-5-14)19-9-8-15-6-7-16-17(12-15)22-11-10-21-16/h1-7,12H,8-11,13H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8335 kcal/mol

Physical Properties
Molecular Weight: 297.354 g/mol	logS: -3.67145	SlogP: 2.35914	Reactive groups: 0

Topological Properties
Globularity: 0.0537155	Sterimol/B1: 2.73494	Sterimol/B2: 3.0741	Sterimol/B3: 4.66817
Sterimol/B4: 5.37345	Sterimol/L: 18.3738

Surface and Volume Properties
Accessible surface: 576.18	Positive charged surface: 394.292	Negative charged surface: 181.888	Volume: 294.125
Hydrophobic surface: 511.874	Hydrophilic surface: 64.306

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.