MMsINC Database Search


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MMsINC code: MMs00550757

Type: Neutral
Formula: C₂₂H₁₉ClN₂O₂

SMILES:

Clc1ccc(OCC(=O)N\N=C(\C)/c2ccc(cc2)-c2ccccc2)cc1

InChI:

InChI=1/C22H19ClN2O2/c1-16(17-7-9-19(10-8-17)18-5-3-2-4-6-18)24-25-22(26)15-27-21-13-11-20(23)12-14-21/h2-14H,15H2,1H3,(H,25,26)/b24-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.639 kcal/mol

Physical Properties
Molecular Weight: 378.859 g/mol	logS: -7.0818	SlogP: 4.9262	Reactive groups: 0

Topological Properties
Globularity: 0.00198373	Sterimol/B1: 2.05388	Sterimol/B2: 2.37722	Sterimol/B3: 2.51219
Sterimol/B4: 7.29151	Sterimol/L: 24.0636

Surface and Volume Properties
Accessible surface: 670.746	Positive charged surface: 317.016	Negative charged surface: 343.109	Volume: 361.625
Hydrophobic surface: 599.903	Hydrophilic surface: 70.843

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.