MMsINC Database Search


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

MMsINC code: MMs03827510

Type: Neutral
Formula: C₁₉H₂₂N₂O₃

SMILES:

O(C)c1cc(ccc1)C(N1CCC(CC1)C(O)=O)c1ncccc1

InChI:

InChI=1/C19H22N2O3/c1-24-16-6-4-5-15(13-16)18(17-7-2-3-10-20-17)21-11-8-14(9-12-21)19(22)23/h2-7,10,13-14,18H,8-9,11-12H2,1H3,(H,22,23)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1797 kcal/mol

Physical Properties
Molecular Weight: 326.396 g/mol	logS: -2.27409	SlogP: 3.0717	Reactive groups: 0

Topological Properties
Globularity: 0.121979	Sterimol/B1: 2.63606	Sterimol/B2: 2.91393	Sterimol/B3: 4.71288
Sterimol/B4: 9.33637	Sterimol/L: 15.3039

Surface and Volume Properties
Accessible surface: 577.872	Positive charged surface: 415.524	Negative charged surface: 162.349	Volume: 321.375
Hydrophobic surface: 475.925	Hydrophilic surface: 101.947

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.