MMsINC Database Search


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

MMsINC code: MMs01788987

Type: Neutral
Formula: C₂₂H₂₁Cl₂NO₃

SMILES:

Clc1cc(Cl)ccc1CCN1Cc2c3OC(=O)C=C(c3ccc2OC1)CCC

InChI:

InChI=1/C22H21Cl2NO3/c1-2-3-15-10-21(26)28-22-17(15)6-7-20-18(22)12-25(13-27-20)9-8-14-4-5-16(23)11-19(14)24/h4-7,10-11H,2-3,8-9,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.909 kcal/mol

Physical Properties
Molecular Weight: 418.32 g/mol	logS: -7.20596	SlogP: 5.75687	Reactive groups: 0

Topological Properties
Globularity: 0.0333415	Sterimol/B1: 3.45423	Sterimol/B2: 3.79916	Sterimol/B3: 4.01194
Sterimol/B4: 6.46158	Sterimol/L: 21.349

Surface and Volume Properties
Accessible surface: 665.948	Positive charged surface: 354.716	Negative charged surface: 311.231	Volume: 377.875
Hydrophobic surface: 554.87	Hydrophilic surface: 111.078

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.