MMsINC Database Search


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MMsINC code: MMs02577442

Type: Neutral
Formula: C₂₂H₁₉ClN₂O₃

SMILES:

Clc1ccccc1NC(=O)c1ccc(OC(C(=O)Nc2ccccc2)C)cc1

InChI:

InChI=1/C22H19ClN2O3/c1-15(21(26)24-17-7-3-2-4-8-17)28-18-13-11-16(12-14-18)22(27)25-20-10-6-5-9-19(20)23/h2-15H,1H3,(H,24,26)(H,25,27)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.84 kcal/mol

Physical Properties
Molecular Weight: 394.858 g/mol	logS: -6.46318	SlogP: 4.9983	Reactive groups: 0

Topological Properties
Globularity: 0.0363566	Sterimol/B1: 2.21354	Sterimol/B2: 2.85292	Sterimol/B3: 5.65824
Sterimol/B4: 6.2781	Sterimol/L: 22.214

Surface and Volume Properties
Accessible surface: 673.8	Positive charged surface: 339.993	Negative charged surface: 333.807	Volume: 365.375
Hydrophobic surface: 581.587	Hydrophilic surface: 92.213

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.