MMsINC Database Search


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

MMsINC code: MMs00889781

Type: Neutral
Formula: C₂₂H₃₁ClN₂O₂

SMILES:

Clc1ccc(cc1)CCN1C(CCC1=O)(C(=O)NC1CCCCCCC1)C

InChI:

InChI=1/C22H31ClN2O2/c1-22(21(27)24-19-7-5-3-2-4-6-8-19)15-13-20(26)25(22)16-14-17-9-11-18(23)12-10-17/h9-12,19H,2-8,13-16H2,1H3,(H,24,27)/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.447 kcal/mol

Physical Properties
Molecular Weight: 390.955 g/mol	logS: -5.45467	SlogP: 4.49267	Reactive groups: 0

Topological Properties
Globularity: 0.124601	Sterimol/B1: 2.34435	Sterimol/B2: 4.24552	Sterimol/B3: 6.28517
Sterimol/B4: 8.15623	Sterimol/L: 17.0295

Surface and Volume Properties
Accessible surface: 652.022	Positive charged surface: 383.618	Negative charged surface: 268.404	Volume: 387.75
Hydrophobic surface: 584.788	Hydrophilic surface: 67.234

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.