MMsINC Database Search


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MMsINC code: MMs00181469

Type: Neutral
Formula: C₂₁H₁₇ClN₂O₃

SMILES:

Clc1ccc(cc1)C(=O)N\C(=C\c1occc1)\C(=O)NCc1ccccc1

InChI:

InChI=1/C21H17ClN2O3/c22-17-10-8-16(9-11-17)20(25)24-19(13-18-7-4-12-27-18)21(26)23-14-15-5-2-1-3-6-15/h1-13H,14H2,(H,23,26)(H,24,25)/b19-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7605 kcal/mol

Physical Properties
Molecular Weight: 380.831 g/mol	logS: -6.29661	SlogP: 4.2867	Reactive groups: 0

Topological Properties
Globularity: 0.0561432	Sterimol/B1: 3.57595	Sterimol/B2: 3.89479	Sterimol/B3: 4.51012
Sterimol/B4: 7.30949	Sterimol/L: 19.4676

Surface and Volume Properties
Accessible surface: 661.171	Positive charged surface: 318.987	Negative charged surface: 342.185	Volume: 352.125
Hydrophobic surface: 589.368	Hydrophilic surface: 71.803

Pharmacophoric Properties
Hydrogen bond donors: 2	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.