MMsINC Database Search


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MMsINC code: MMs00127166

Type: Neutral
Formula: C₁₆H₁₅ClN₂O

SMILES:

Clc1ccc(NC(=O)N2CCc3c(C2)cccc3)cc1

InChI:

InChI=1/C16H15ClN2O/c17-14-5-7-15(8-6-14)18-16(20)19-10-9-12-3-1-2-4-13(12)11-19/h1-8H,9-11H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1296 kcal/mol

Physical Properties
Molecular Weight: 286.762 g/mol	logS: -4.00826	SlogP: 4.19657	Reactive groups: 0

Topological Properties
Globularity: 0.04658	Sterimol/B1: 2.33109	Sterimol/B2: 3.46682	Sterimol/B3: 4.28024
Sterimol/B4: 5.15829	Sterimol/L: 16.9271

Surface and Volume Properties
Accessible surface: 513.658	Positive charged surface: 277.773	Negative charged surface: 235.885	Volume: 268
Hydrophobic surface: 476.478	Hydrophilic surface: 37.18

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.