MMsINC Database Search


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MMsINC code: MMs00238935

Type: Neutral
Formula: C₁₇H₁₃ClN₂O

SMILES:

Clc1ccc(cc1)CNC(=O)c1nccc2c1cccc2

InChI:

InChI=1/C17H13ClN2O/c18-14-7-5-12(6-8-14)11-20-17(21)16-15-4-2-1-3-13(15)9-10-19-16/h1-10H,11H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0791 kcal/mol

Physical Properties
Molecular Weight: 296.757 g/mol	logS: -4.80586	SlogP: 4.0846	Reactive groups: 0

Topological Properties
Globularity: 0.0475966	Sterimol/B1: 3.51206	Sterimol/B2: 3.63997	Sterimol/B3: 3.72499
Sterimol/B4: 5.84073	Sterimol/L: 17.3857

Surface and Volume Properties
Accessible surface: 534.672	Positive charged surface: 275.284	Negative charged surface: 248.317	Volume: 276
Hydrophobic surface: 478.942	Hydrophilic surface: 55.73

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.