MMsINC Database Search


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MMsINC code: MMs01253475

Type: Neutral
Formula: C₂₃H₂₁ClN₂O₃

SMILES:

Clc1ccccc1C(=O)NCCC(=O)Nc1ccc(OCc2ccccc2)cc1

InChI:

InChI=1/C23H21ClN2O3/c24-21-9-5-4-8-20(21)23(28)25-15-14-22(27)26-18-10-12-19(13-11-18)29-16-17-6-2-1-3-7-17/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)=100.692 kcal/mol

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

Topological Properties
Globularity: 0.0139606	Sterimol/B1: 3.23521	Sterimol/B2: 3.59397	Sterimol/B3: 4.25947
Sterimol/B4: 5.05926	Sterimol/L: 24.9392

Surface and Volume Properties
Accessible surface: 724.432	Positive charged surface: 402.019	Negative charged surface: 322.413	Volume: 385.625
Hydrophobic surface: 636.799	Hydrophilic surface: 87.633

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.