MMsINC Database Search


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MMsINC code: MMs01404503

Type: Neutral
Formula: C₁₇H₁₈Cl₂N₂O₂

SMILES:

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

InChI:

InChI=1/C17H18Cl2N2O2/c1-23-8-7-20-16(12-5-3-2-4-6-12)17(22)21-15-10-13(18)9-14(19)11-15/h2-6,9-11,16,20H,7-8H2,1H3,(H,21,22)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2289 kcal/mol

Physical Properties
Molecular Weight: 353.249 g/mol	logS: -4.73303	SlogP: 4.0047	Reactive groups: 0

Topological Properties
Globularity: 0.1055	Sterimol/B1: 2.88139	Sterimol/B2: 4.30124	Sterimol/B3: 4.93916
Sterimol/B4: 8.25385	Sterimol/L: 16.5079

Surface and Volume Properties
Accessible surface: 620.022	Positive charged surface: 342.603	Negative charged surface: 277.419	Volume: 321.125
Hydrophobic surface: 577.138	Hydrophilic surface: 42.884

Pharmacophoric Properties
Hydrogen bond donors: 2	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.