MMsINC Database Search


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MMsINC code: MMs00858967

Type: Neutral
Formula: C₁₇H₁₈Cl₂N₂O₂

SMILES:

Clc1cccc(Cl)c1-c1noc(C)c1C(=O)N1CCCCC1C

InChI:

InChI=1/C17H18Cl2N2O2/c1-10-6-3-4-9-21(10)17(22)14-11(2)23-20-16(14)15-12(18)7-5-8-13(15)19/h5,7-8,10H,3-4,6,9H2,1-2H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0436 kcal/mol

Physical Properties
Molecular Weight: 353.249 g/mol	logS: -5.32988	SlogP: 4.97142	Reactive groups: 0

Topological Properties
Globularity: 0.315061	Sterimol/B1: 2.52248	Sterimol/B2: 3.93858	Sterimol/B3: 5.44141
Sterimol/B4: 7.44074	Sterimol/L: 12.3171

Surface and Volume Properties
Accessible surface: 524.863	Positive charged surface: 274.092	Negative charged surface: 250.771	Volume: 312.25
Hydrophobic surface: 481.423	Hydrophilic surface: 43.44

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.