MMsINC Database Search


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

MMsINC code: MMs01917394

Type: Neutral
Formula: C₂₂H₂₈N₂O₂

SMILES:

O(Cc1ccccc1)c1ccc(NC(=O)CCN2CCC(CC2)C)cc1

InChI:

InChI=1/C22H28N2O2/c1-18-11-14-24(15-12-18)16-13-22(25)23-20-7-9-21(10-8-20)26-17-19-5-3-2-4-6-19/h2-10,18H,11-17H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3647 kcal/mol

Physical Properties
Molecular Weight: 352.478 g/mol	logS: -4.45443	SlogP: 4.5925	Reactive groups: 0

Topological Properties
Globularity: 0.024848	Sterimol/B1: 3.60956	Sterimol/B2: 3.62971	Sterimol/B3: 3.73183
Sterimol/B4: 4.16232	Sterimol/L: 23.6867

Surface and Volume Properties
Accessible surface: 683.913	Positive charged surface: 475.348	Negative charged surface: 208.565	Volume: 367.125
Hydrophobic surface: 610.003	Hydrophilic surface: 73.91

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01917395
IBS-ZINC05047159