MMsINC Database Search


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MMsINC code: MMs00537680

Type: Neutral
Formula: C₂₂H₁₉ClN₂O₃

SMILES:

Clc1ccc(OCC(=O)N\N=C\c2ccccc2OCc2ccccc2)cc1

InChI:

InChI=1/C22H19ClN2O3/c23-19-10-12-20(13-11-19)27-16-22(26)25-24-14-18-8-4-5-9-21(18)28-15-17-6-2-1-3-7-17/h1-14H,15-16H2,(H,25,26)/b24-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.829 kcal/mol

Physical Properties
Molecular Weight: 394.858 g/mol	logS: -6.16754	SlogP: 4.7145	Reactive groups: 0

Topological Properties
Globularity: 0.0307991	Sterimol/B1: 2.13705	Sterimol/B2: 3.61708	Sterimol/B3: 3.61961
Sterimol/B4: 9.77812	Sterimol/L: 19.9775

Surface and Volume Properties
Accessible surface: 683.723	Positive charged surface: 389.488	Negative charged surface: 294.235	Volume: 370.5
Hydrophobic surface: 613.477	Hydrophilic surface: 70.246

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.