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MMsINC code: MMs03955551

Type: Neutral
Formula: C₂₂H₂₃Cl₂N₃

SMILES:

Clc1cc(Cl)ccc1-c1[nH]ncc1CN1CCC(CC1)Cc1ccccc1

InChI:

InChI=1/C22H23Cl2N3/c23-19-6-7-20(21(24)13-19)22-18(14-25-26-22)15-27-10-8-17(9-11-27)12-16-4-2-1-3-5-16/h1-7,13-14,17H,8-12,15H2,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8531 kcal/mol

Physical Properties
Molecular Weight: 400.353 g/mol	logS: -6.32766	SlogP: 6.10457	Reactive groups: 0

Topological Properties
Globularity: 0.184076	Sterimol/B1: 3.70915	Sterimol/B2: 4.87936	Sterimol/B3: 5.03127
Sterimol/B4: 6.73166	Sterimol/L: 14.139

Surface and Volume Properties
Accessible surface: 629.476	Positive charged surface: 358.744	Negative charged surface: 270.732	Volume: 375.125
Hydrophobic surface: 565.695	Hydrophilic surface: 63.781

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03955552
VITASM-ZINC04678740