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MMsINC code: MMs03874223

Type: Neutral
Formula: C₂₄H₁₉ClN₂O₂

SMILES:

Clc1ccccc1C\N=C\1/Nc2c(cc3OCCOc3c2)C(=C/1)c1ccccc1

InChI:

InChI=1/C24H19ClN2O2/c25-20-9-5-4-8-17(20)15-26-24-13-18(16-6-2-1-3-7-16)19-12-22-23(14-21(19)27-24)29-11-10-28-22/h1-9,12-14H,10-11,15H2,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.463 kcal/mol

Physical Properties
Molecular Weight: 402.881 g/mol	logS: -6.83924	SlogP: 5.65079	Reactive groups: 0

Topological Properties
Globularity: 0.0848933	Sterimol/B1: 2.52715	Sterimol/B2: 4.06162	Sterimol/B3: 4.1877
Sterimol/B4: 10.0658	Sterimol/L: 17.0208

Surface and Volume Properties
Accessible surface: 662.301	Positive charged surface: 392.083	Negative charged surface: 270.218	Volume: 374.5
Hydrophobic surface: 598.322	Hydrophilic surface: 63.979

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: 0

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Ions/Tautomers related molecules: no related molecules available.