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MMsINC code: MMs01399169

Type: Neutral
Formula: C₁₆H₁₆Cl₂N₂O₂

SMILES:

Clc1cc(NC(=O)C(NCCO)c2ccccc2)cc(Cl)c1

InChI:

InChI=1/C16H16Cl2N2O2/c17-12-8-13(18)10-14(9-12)20-16(22)15(19-6-7-21)11-4-2-1-3-5-11/h1-5,8-10,15,19,21H,6-7H2,(H,20,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7925 kcal/mol

Physical Properties
Molecular Weight: 339.222 g/mol	logS: -4.38785	SlogP: 3.3506	Reactive groups: 0

Topological Properties
Globularity: 0.165784	Sterimol/B1: 2.49198	Sterimol/B2: 3.99551	Sterimol/B3: 5.04254
Sterimol/B4: 8.52809	Sterimol/L: 14.8777

Surface and Volume Properties
Accessible surface: 582.727	Positive charged surface: 304.211	Negative charged surface: 278.516	Volume: 301.375
Hydrophobic surface: 492.032	Hydrophilic surface: 90.695

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.