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MMsINC code: MMs01624955

Type: Neutral
Formula: C₂₁H₂₅Cl₂N₃O₂

SMILES:

Clc1cc(Cl)ccc1OCCCC(=O)NN1CCN(CC1)Cc1ccccc1

InChI:

InChI=1/C21H25Cl2N3O2/c22-18-8-9-20(19(23)15-18)28-14-4-7-21(27)24-26-12-10-25(11-13-26)16-17-5-2-1-3-6-17/h1-3,5-6,8-9,15H,4,7,10-14,16H2,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.883 kcal/mol

Physical Properties
Molecular Weight: 422.356 g/mol	logS: -4.7476	SlogP: 4.2678	Reactive groups: 0

Topological Properties
Globularity: 0.0375886	Sterimol/B1: 2.59107	Sterimol/B2: 3.37553	Sterimol/B3: 5.61531
Sterimol/B4: 6.43209	Sterimol/L: 23.6805

Surface and Volume Properties
Accessible surface: 735.096	Positive charged surface: 438.337	Negative charged surface: 296.759	Volume: 395.25
Hydrophobic surface: 684	Hydrophilic surface: 51.096

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01624956
ENAMINE-ZINC05577737