MMsINC Database Search


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

MMsINC code: MMs01605397

Type: Neutral
Formula: C₂₀H₂₈N₂O₂

SMILES:

O=C1N(CC2CCCCC2)C(=O)NC1(C)c1ccc(cc1)C(C)C

InChI:

InChI=1/C20H28N2O2/c1-14(2)16-9-11-17(12-10-16)20(3)18(23)22(19(24)21-20)13-15-7-5-4-6-8-15/h9-12,14-15H,4-8,13H2,1-3H3,(H,21,24)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5443 kcal/mol

Physical Properties
Molecular Weight: 328.456 g/mol	logS: -5.80833	SlogP: 4.4688	Reactive groups: 0

Topological Properties
Globularity: 0.0613851	Sterimol/B1: 2.91606	Sterimol/B2: 3.83279	Sterimol/B3: 4.87324
Sterimol/B4: 5.03469	Sterimol/L: 18.089

Surface and Volume Properties
Accessible surface: 604.536	Positive charged surface: 413.572	Negative charged surface: 190.964	Volume: 341.5
Hydrophobic surface: 474.533	Hydrophilic surface: 130.003

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.