MMsINC Database Search


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MMsINC code: MMs01559066

Type: Neutral
Formula: C₂₃H₁₇ClN₂O₂

SMILES:

Clc1ccc(cc1)C(=O)\C(=C\c1ccc(OC)cc1)\c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C23H17ClN2O2/c1-28-18-12-6-15(7-13-18)14-19(22(27)16-8-10-17(24)11-9-16)23-25-20-4-2-3-5-21(20)26-23/h2-14H,1H3,(H,25,26)/b19-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.297 kcal/mol

Physical Properties
Molecular Weight: 388.854 g/mol	logS: -6.77719	SlogP: 5.6484	Reactive groups: 1

Topological Properties
Globularity: 0.127786	Sterimol/B1: 3.60953	Sterimol/B2: 3.73108	Sterimol/B3: 4.94637
Sterimol/B4: 8.54384	Sterimol/L: 17.5384

Surface and Volume Properties
Accessible surface: 643.997	Positive charged surface: 333.954	Negative charged surface: 310.043	Volume: 362.5
Hydrophobic surface: 574.721	Hydrophilic surface: 69.276

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.