MMsINC Database Search


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

MMsINC code: MMs01180695

Type: Neutral
Formula: C₂₁H₂₄N₂O₂

SMILES:

O1CCc2cc(ccc12)C(=O)N(Cc1ncccc1)C1CCCCC1

InChI:

InChI=1/C21H24N2O2/c24-21(17-9-10-20-16(14-17)11-13-25-20)23(19-7-2-1-3-8-19)15-18-6-4-5-12-22-18/h4-6,9-10,12,14,19H,1-3,7-8,11,13,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=287.155 kcal/mol

Physical Properties
Molecular Weight: 336.435 g/mol	logS: -3.79309	SlogP: 4.25797	Reactive groups: 0

Topological Properties
Globularity: 0.0917128	Sterimol/B1: 2.47267	Sterimol/B2: 3.39987	Sterimol/B3: 4.25886
Sterimol/B4: 8.74579	Sterimol/L: 16.3025

Surface and Volume Properties
Accessible surface: 574.879	Positive charged surface: 411.203	Negative charged surface: 163.676	Volume: 331
Hydrophobic surface: 530.975	Hydrophilic surface: 43.904

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.