MMsINC Database Search


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MMsINC code: MMs00182550

Type: Neutral
Formula: C₂₂H₂₃ClN₂O₂

SMILES:

Clc1ccc(cc1)\C=C(\NC(=O)c1ccccc1)/C(=O)N1CCC(CC1)C

InChI:

InChI=1/C22H23ClN2O2/c1-16-11-13-25(14-12-16)22(27)20(15-17-7-9-19(23)10-8-17)24-21(26)18-5-3-2-4-6-18/h2-10,15-16H,11-14H2,1H3,(H,24,26)/b20-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.865 kcal/mol

Physical Properties
Molecular Weight: 382.891 g/mol	logS: -5.94052	SlogP: 4.3694	Reactive groups: 0

Topological Properties
Globularity: 0.149475	Sterimol/B1: 2.47992	Sterimol/B2: 5.8554	Sterimol/B3: 6.22007
Sterimol/B4: 7.39483	Sterimol/L: 15.7548

Surface and Volume Properties
Accessible surface: 640.574	Positive charged surface: 363.459	Negative charged surface: 277.115	Volume: 369.375
Hydrophobic surface: 572.639	Hydrophilic surface: 67.935

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.