MMsINC Database Search


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

MMsINC code: MMs00267383

Type: Neutral
Formula: C₂₂H₂₅ClN₂O₂

SMILES:

ClCCCN(C(C#N)c1ccccc1)C(=O)c1ccc(OCCCC)cc1

InChI:

InChI=1/C22H25ClN2O2/c1-2-3-16-27-20-12-10-19(11-13-20)22(26)25(15-7-14-23)21(17-24)18-8-5-4-6-9-18/h4-6,8-13,21H,2-3,7,14-16H2,1H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=275.446 kcal/mol

Physical Properties
Molecular Weight: 384.907 g/mol	logS: -5.63192	SlogP: 5.29698	Reactive groups: 1

Topological Properties
Globularity: 0.0851698	Sterimol/B1: 3.66432	Sterimol/B2: 4.14977	Sterimol/B3: 4.91776
Sterimol/B4: 5.73238	Sterimol/L: 19.1739

Surface and Volume Properties
Accessible surface: 655.397	Positive charged surface: 377.8	Negative charged surface: 277.597	Volume: 374.375
Hydrophobic surface: 474.012	Hydrophilic surface: 181.385

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.