MMsINC Database Search


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MMsINC code: MMs01758994

Type: Neutral
Formula: C₂₂H₂₁Cl₂N₃O₃

SMILES:

Clc1c2ncc(C(OCC)=O)c(Nc3ccc(N4CCOCC4)cc3)c2ccc1Cl

InChI:

InChI=1/C22H21Cl2N3O3/c1-2-30-22(28)17-13-25-21-16(7-8-18(23)19(21)24)20(17)26-14-3-5-15(6-4-14)27-9-11-29-12-10-27/h3-8,13H,2,9-12H2,1H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=190.903 kcal/mol

Physical Properties
Molecular Weight: 446.334 g/mol	logS: -5.99015	SlogP: 5.2985	Reactive groups: 0

Topological Properties
Globularity: 0.132503	Sterimol/B1: 2.486	Sterimol/B2: 3.88872	Sterimol/B3: 5.22957
Sterimol/B4: 13.3492	Sterimol/L: 15.7674

Surface and Volume Properties
Accessible surface: 695.324	Positive charged surface: 440.976	Negative charged surface: 251.565	Volume: 395
Hydrophobic surface: 597.42	Hydrophilic surface: 97.904

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.