MMsINC Database Search


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

MMsINC code: MMs01726675

Type: Neutral
Formula: C₂₂H₂₈N₂O₂

SMILES:

O(C)c1ccc(cc1)C(=O)Nc1ccc(cc1)CCN1CCCCC1C

InChI:

InChI=1/C22H28N2O2/c1-17-5-3-4-15-24(17)16-14-18-6-10-20(11-7-18)23-22(25)19-8-12-21(26-2)13-9-19/h6-13,17H,3-5,14-16H2,1-2H3,(H,23,25)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1036 kcal/mol

Physical Properties
Molecular Weight: 352.478 g/mol	logS: -4.41953	SlogP: 4.36437	Reactive groups: 0

Topological Properties
Globularity: 0.0417234	Sterimol/B1: 2.24422	Sterimol/B2: 2.4522	Sterimol/B3: 5.12558
Sterimol/B4: 5.51486	Sterimol/L: 22.3905

Surface and Volume Properties
Accessible surface: 663.18	Positive charged surface: 466.755	Negative charged surface: 196.424	Volume: 362.875
Hydrophobic surface: 597.63	Hydrophilic surface: 65.55

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs01726676
FDA-ZINC03830751