MMsINC Database Search


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MMsINC code: MMs02787129

Type: Neutral
Formula: C₂₂H₁₉ClN₂O₃

SMILES:

Clc1cc(ccc1)C(=O)N\C(=C\c1oc(cc1)C)\C(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C22H19ClN2O3/c1-14-6-9-18(10-7-14)24-22(27)20(13-19-11-8-15(2)28-19)25-21(26)16-4-3-5-17(23)12-16/h3-13H,1-2H3,(H,24,27)(H,25,26)/b20-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.409 kcal/mol

Physical Properties
Molecular Weight: 394.858 g/mol	logS: -7.13988	SlogP: 4.95944	Reactive groups: 0

Topological Properties
Globularity: 0.0255655	Sterimol/B1: 3.10397	Sterimol/B2: 3.81112	Sterimol/B3: 5.62825
Sterimol/B4: 7.07096	Sterimol/L: 17.7772

Surface and Volume Properties
Accessible surface: 649.69	Positive charged surface: 329.07	Negative charged surface: 320.62	Volume: 368.625
Hydrophobic surface: 586.425	Hydrophilic surface: 63.265

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.