MMsINC Database Search


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

MMsINC code: MMs03162417

Type: Neutral
Formula: C₁₉H₂₂N₂O₂

SMILES:

O=C(Nc1cc(cc(c1)C)C)c1ccc(NC(=O)CCC)cc1

InChI:

InChI=1/C19H22N2O2/c1-4-5-18(22)20-16-8-6-15(7-9-16)19(23)21-17-11-13(2)10-14(3)12-17/h6-12H,4-5H2,1-3H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2007 kcal/mol

Physical Properties
Molecular Weight: 310.397 g/mol	logS: -5.22915	SlogP: 4.29434	Reactive groups: 0

Topological Properties
Globularity: 0.0225669	Sterimol/B1: 2.70361	Sterimol/B2: 3.74187	Sterimol/B3: 4.13711
Sterimol/B4: 5.40564	Sterimol/L: 19.3244

Surface and Volume Properties
Accessible surface: 608.227	Positive charged surface: 391.163	Negative charged surface: 217.064	Volume: 316.5
Hydrophobic surface: 505.857	Hydrophilic surface: 102.37

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