MMsINC Database Search


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MMsINC code: MMs01113333

Type: Neutral
Formula: C₂₁H₂₃ClN₂O₃

SMILES:

Clc1ccccc1C(=O)N\C(=C/c1ccc(OC)cc1)\C(=O)N(CC)CC

InChI:

InChI=1/C21H23ClN2O3/c1-4-24(5-2)21(26)19(14-15-10-12-16(27-3)13-11-15)23-20(25)17-8-6-7-9-18(17)22/h6-14H,4-5H2,1-3H3,(H,23,25)/b19-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.969 kcal/mol

Physical Properties
Molecular Weight: 386.879 g/mol	logS: -5.37595	SlogP: 3.9879	Reactive groups: 0

Topological Properties
Globularity: 0.104367	Sterimol/B1: 2.40906	Sterimol/B2: 4.43851	Sterimol/B3: 5.39168
Sterimol/B4: 6.22753	Sterimol/L: 18.4374

Surface and Volume Properties
Accessible surface: 618.799	Positive charged surface: 377.658	Negative charged surface: 241.141	Volume: 369.25
Hydrophobic surface: 544.021	Hydrophilic surface: 74.778

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.