MMsINC Database Search


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MMsINC code: MMs01177698

Type: Neutral
Formula: C₂₀H₂₆ClN₃O₃

SMILES:

Clc1cccc(N2CN(CC2=O)C(=O)CN(C(=O)C2CCC2)CCC)c1C

InChI:

InChI=1/C20H26ClN3O3/c1-3-10-22(20(27)15-6-4-7-15)11-18(25)23-12-19(26)24(13-23)17-9-5-8-16(21)14(17)2/h5,8-9,15H,3-4,6-7,10-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3943 kcal/mol

Physical Properties
Molecular Weight: 391.899 g/mol	logS: -3.7163	SlogP: 2.81982	Reactive groups: 0

Topological Properties
Globularity: 0.0647484	Sterimol/B1: 2.21257	Sterimol/B2: 2.85975	Sterimol/B3: 4.62938
Sterimol/B4: 9.45691	Sterimol/L: 17.0836

Surface and Volume Properties
Accessible surface: 656.194	Positive charged surface: 299.264	Negative charged surface: 217.318	Volume: 374.375
Hydrophobic surface: 547.356	Hydrophilic surface: 108.838

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.