MMsINC Database Search


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MMsINC code: MMs00053453

Type: Neutral
Formula: C₁₇H₁₄ClNO

SMILES:

ClC=1c2c(N(C)C(=O)C=1Cc1ccccc1)cccc2

InChI:

InChI=1/C17H14ClNO/c1-19-15-10-6-5-9-13(15)16(18)14(17(19)20)11-12-7-3-2-4-8-12/h2-10H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4176 kcal/mol

Physical Properties
Molecular Weight: 283.758 g/mol	logS: -4.77899	SlogP: 3.85557	Reactive groups: 0

Topological Properties
Globularity: 0.115556	Sterimol/B1: 2.1292	Sterimol/B2: 3.56585	Sterimol/B3: 3.95056
Sterimol/B4: 7.47791	Sterimol/L: 13.5707

Surface and Volume Properties
Accessible surface: 480.11	Positive charged surface: 273.714	Negative charged surface: 206.395	Volume: 269.25
Hydrophobic surface: 456.721	Hydrophilic surface: 23.389

Pharmacophoric Properties
Hydrogen bond donors: 0	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.