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MMsINC code: MMs03007114

Type: Neutral
Formula: C₁₇H₁₄Cl₂N₂O₂

SMILES:

Clc1cc(Cl)ccc1OCCCC(=O)Nc1ccccc1C#N

InChI:

InChI=1/C17H14Cl2N2O2/c18-13-7-8-16(14(19)10-13)23-9-3-6-17(22)21-15-5-2-1-4-12(15)11-20/h1-2,4-5,7-8,10H,3,6,9H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2582 kcal/mol

Physical Properties
Molecular Weight: 349.217 g/mol	logS: -5.33489	SlogP: 4.66278	Reactive groups: 0

Topological Properties
Globularity: 0.0107419	Sterimol/B1: 2.57774	Sterimol/B2: 2.86707	Sterimol/B3: 4.08921
Sterimol/B4: 6.38154	Sterimol/L: 19.8157

Surface and Volume Properties
Accessible surface: 605.663	Positive charged surface: 284.284	Negative charged surface: 321.379	Volume: 311.5
Hydrophobic surface: 498.739	Hydrophilic surface: 106.924

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.