MMsINC Database Search


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

MMsINC code: MMs00581251

Type: Neutral
Formula: C₂₀H₂₄N₂O₂

SMILES:

O=C(Nc1cccc(C)c1C)CCC(=O)NCc1ccc(cc1)C

InChI:

InChI=1/C20H24N2O2/c1-14-7-9-17(10-8-14)13-21-19(23)11-12-20(24)22-18-6-4-5-15(2)16(18)3/h4-10H,11-13H2,1-3H3,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0914 kcal/mol

Physical Properties
Molecular Weight: 324.424 g/mol	logS: -4.39959	SlogP: 3.91336	Reactive groups: 0

Topological Properties
Globularity: 0.0252855	Sterimol/B1: 3.1975	Sterimol/B2: 3.6657	Sterimol/B3: 4.28533
Sterimol/B4: 5.38585	Sterimol/L: 21.5759

Surface and Volume Properties
Accessible surface: 651.702	Positive charged surface: 410.258	Negative charged surface: 241.445	Volume: 337.25
Hydrophobic surface: 565.38	Hydrophilic surface: 86.322

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.