MMsINC Database Search


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MMsINC code: MMs02121538

Type: Neutral
Formula: C₂₄H₂₂ClNO₂

SMILES:

Clc1cc(ccc1)COc1ccc(cc1)\C=C\C(=O)NCc1ccc(cc1)C

InChI:

InChI=1/C24H22ClNO2/c1-18-5-7-20(8-6-18)16-26-24(27)14-11-19-9-12-23(13-10-19)28-17-21-3-2-4-22(25)15-21/h2-15H,16-17H2,1H3,(H,26,27)/b14-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8948 kcal/mol

Physical Properties
Molecular Weight: 391.898 g/mol	logS: -6.83122	SlogP: 6.08982	Reactive groups: 0

Topological Properties
Globularity: 0.0297062	Sterimol/B1: 2.09717	Sterimol/B2: 3.66686	Sterimol/B3: 4.69374
Sterimol/B4: 8.34143	Sterimol/L: 23.1388

Surface and Volume Properties
Accessible surface: 738.218	Positive charged surface: 381.682	Negative charged surface: 356.536	Volume: 387
Hydrophobic surface: 671.297	Hydrophilic surface: 66.921

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.