MMsINC Database Search


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

MMsINC code: MMs01747419

Type: Neutral
Formula: C₁₉H₂₁NO₃

SMILES:

O(C)c1cc(ccc1OC)C(=O)N1CC(CC1)c1ccccc1

InChI:

InChI=1/C19H21NO3/c1-22-17-9-8-15(12-18(17)23-2)19(21)20-11-10-16(13-20)14-6-4-3-5-7-14/h3-9,12,16H,10-11,13H2,1-2H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.879 kcal/mol

Physical Properties
Molecular Weight: 311.381 g/mol	logS: -3.58032	SlogP: 3.3335	Reactive groups: 0

Topological Properties
Globularity: 0.0445351	Sterimol/B1: 1.969	Sterimol/B2: 3.87108	Sterimol/B3: 3.91098
Sterimol/B4: 7.56166	Sterimol/L: 17.447

Surface and Volume Properties
Accessible surface: 577.774	Positive charged surface: 413.648	Negative charged surface: 164.126	Volume: 310.625
Hydrophobic surface: 521.438	Hydrophilic surface: 56.336

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.