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MMsINC code: MMs02331928

Type: Neutral
Formula: C₁₉H₁₉Cl₂N₃O

SMILES:

Clc1cc2nccc(Nc3cc(CNCCCl)c(OC)cc3)c2cc1

InChI:

InChI=1/C19H19Cl2N3O/c1-25-19-5-3-15(10-13(19)12-22-9-7-20)24-17-6-8-23-18-11-14(21)2-4-16(17)18/h2-6,8,10-11,22H,7,9,12H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.209 kcal/mol

Physical Properties
Molecular Weight: 376.287 g/mol	logS: -4.88419	SlogP: 5.2352	Reactive groups: 1

Topological Properties
Globularity: 0.0351092	Sterimol/B1: 2.13065	Sterimol/B2: 2.53493	Sterimol/B3: 3.80574
Sterimol/B4: 8.56791	Sterimol/L: 19.685

Surface and Volume Properties
Accessible surface: 645.951	Positive charged surface: 382.471	Negative charged surface: 258.471	Volume: 344.25
Hydrophobic surface: 521.101	Hydrophilic surface: 124.85

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

MMs02331929
NCID-ZINC01702661