MMsINC Database Search


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MMsINC code: MMs01080198

Type: Neutral
Formula: C₂₂H₂₂ClNO₂

SMILES:

Clc1ccc(cc1)-c1nc2c(cc(cc2)C)c(c1)C(OCCCCC)=O

InChI:

InChI=1/C22H22ClNO2/c1-3-4-5-12-26-22(25)19-14-21(16-7-9-17(23)10-8-16)24-20-11-6-15(2)13-18(19)20/h6-11,13-14H,3-5,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3464 kcal/mol

Physical Properties
Molecular Weight: 367.876 g/mol	logS: -7.51796	SlogP: 6.21062	Reactive groups: 0

Topological Properties
Globularity: 0.0116036	Sterimol/B1: 2.47862	Sterimol/B2: 2.53938	Sterimol/B3: 7.54003
Sterimol/B4: 8.75289	Sterimol/L: 16.8761

Surface and Volume Properties
Accessible surface: 668.889	Positive charged surface: 385.086	Negative charged surface: 273.689	Volume: 362.25
Hydrophobic surface: 596.501	Hydrophilic surface: 72.388

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules: no related molecules available.