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MMsINC code: MMs02291386

Type: Neutral
Formula: C₂₁H₂₂Cl₃N₃O

SMILES:

Clc1cc2nccc(Nc3cc(CN(CCCl)CCCl)c(OC)cc3)c2cc1

InChI:

InChI=1/C21H22Cl3N3O/c1-28-21-5-3-17(12-15(21)14-27(10-7-22)11-8-23)26-19-6-9-25-20-13-16(24)2-4-18(19)20/h2-6,9,12-13H,7-8,10-11,14H2,1H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.025 kcal/mol

Physical Properties
Molecular Weight: 438.786 g/mol	logS: -5.78042	SlogP: 6.1864	Reactive groups: 1

Topological Properties
Globularity: 0.0559866	Sterimol/B1: 2.19648	Sterimol/B2: 3.24674	Sterimol/B3: 4.51356
Sterimol/B4: 9.54138	Sterimol/L: 20.0126

Surface and Volume Properties
Accessible surface: 703.339	Positive charged surface: 373.166	Negative charged surface: 324.593	Volume: 397.25
Hydrophobic surface: 518.993	Hydrophilic surface: 184.346

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

MMs02291387
NCID-ZINC01652115