MMsINC Database Search


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MMsINC code: MMs01451862

Type: Neutral
Formula: C₂₃H₂₁ClN₂O₃

SMILES:

Clc1ccc(cc1)C(=O)NCCC(=O)Nc1ccc(OCc2ccccc2)cc1

InChI:

InChI=1/C23H21ClN2O3/c24-19-8-6-18(7-9-19)23(28)25-15-14-22(27)26-20-10-12-21(13-11-20)29-16-17-4-2-1-3-5-17/h1-13H,14-16H2,(H,25,28)(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.928 kcal/mol

Physical Properties
Molecular Weight: 408.885 g/mol	logS: -5.96193	SlogP: 4.944	Reactive groups: 0

Topological Properties
Globularity: 0.0138518	Sterimol/B1: 3.12328	Sterimol/B2: 3.23757	Sterimol/B3: 3.59455
Sterimol/B4: 5.03417	Sterimol/L: 26.1353

Surface and Volume Properties
Accessible surface: 731.537	Positive charged surface: 393.131	Negative charged surface: 338.405	Volume: 387.75
Hydrophobic surface: 634.326	Hydrophilic surface: 97.211

Pharmacophoric Properties
Hydrogen bond donors: 2	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.