MMsINC Database Search


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MMsINC code: MMs03287698

Type: Neutral
Formula: C₂₂H₃₅Cl₂NO₂

SMILES:

ClCCN(CCCl)c1ccc(cc1)CCCC(OC(CCCCCC)C)=O

InChI:

InChI=1/C22H35Cl2NO2/c1-3-4-5-6-8-19(2)27-22(26)10-7-9-20-11-13-21(14-12-20)25(17-15-23)18-16-24/h11-14,19H,3-10,15-18H2,1-2H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6577 kcal/mol

Physical Properties
Molecular Weight: 416.433 g/mol	logS: -6.60026	SlogP: 6.19537	Reactive groups: 1

Topological Properties
Globularity: 0.0401794	Sterimol/B1: 2.61891	Sterimol/B2: 3.37755	Sterimol/B3: 5.05848
Sterimol/B4: 9.22255	Sterimol/L: 22.7841

Surface and Volume Properties
Accessible surface: 799.737	Positive charged surface: 509.281	Negative charged surface: 290.457	Volume: 426.875
Hydrophobic surface: 574.894	Hydrophilic surface: 224.843

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

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Ions/Tautomers related molecules: no related molecules available.