MMsINC Database Search


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

MMsINC code: MMs00921463

Type: Neutral
Formula: C₁₉H₂₄N₂O₃

SMILES:

o1c(nc(CN2CCC(CC2)C(O)=O)c1C)-c1ccc(cc1)CC

InChI:

InChI=1/C19H24N2O3/c1-3-14-4-6-15(7-5-14)18-20-17(13(2)24-18)12-21-10-8-16(9-11-21)19(22)23/h4-7,16H,3,8-12H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5347 kcal/mol

Physical Properties
Molecular Weight: 328.412 g/mol	logS: -4.51667	SlogP: 3.77539	Reactive groups: 0

Topological Properties
Globularity: 0.0606053	Sterimol/B1: 2.82062	Sterimol/B2: 3.65727	Sterimol/B3: 4.33692
Sterimol/B4: 7.9634	Sterimol/L: 17.2668

Surface and Volume Properties
Accessible surface: 616.841	Positive charged surface: 424.06	Negative charged surface: 192.781	Volume: 327
Hydrophobic surface: 476.45	Hydrophilic surface: 140.391

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.