MMsINC Database Search


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MMsINC code: MMs01985565

Type: Neutral
Formula: C₂₀H₂₁Cl₂N₃O₂

SMILES:

Clc1cc(Cl)ccc1-c1nc(N(CCOC)CCOC)c2c(n1)cccc2

InChI:

InChI=1/C20H21Cl2N3O2/c1-26-11-9-25(10-12-27-2)20-16-5-3-4-6-18(16)23-19(24-20)15-8-7-14(21)13-17(15)22/h3-8,13H,9-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.131 kcal/mol

Physical Properties
Molecular Weight: 406.313 g/mol	logS: -6.81261	SlogP: 4.7028	Reactive groups: 0

Topological Properties
Globularity: 0.194538	Sterimol/B1: 2.21327	Sterimol/B2: 2.83495	Sterimol/B3: 6.96938
Sterimol/B4: 8.69674	Sterimol/L: 16.7627

Surface and Volume Properties
Accessible surface: 646.023	Positive charged surface: 417.059	Negative charged surface: 220.232	Volume: 370.25
Hydrophobic surface: 612.015	Hydrophilic surface: 34.008

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.