MMsINC Database Search


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MMsINC code: MMs01825872

Type: Neutral
Formula: C₂₃H₂₃ClN₂O₂

SMILES:

Clc1ccc(cc1)COc1ccc(cc1)\C=C(\C(=O)NC1CCCCC1)/C#N

InChI:

InChI=1/C23H23ClN2O2/c24-20-10-6-18(7-11-20)16-28-22-12-8-17(9-13-22)14-19(15-25)23(27)26-21-4-2-1-3-5-21/h6-14,21H,1-5,16H2,(H,26,27)/b19-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4461 kcal/mol

Physical Properties
Molecular Weight: 394.902 g/mol	logS: -6.4475	SlogP: 5.54128	Reactive groups: 0

Topological Properties
Globularity: 0.031571	Sterimol/B1: 2.58005	Sterimol/B2: 2.68706	Sterimol/B3: 4.69553
Sterimol/B4: 5.9082	Sterimol/L: 23.8177

Surface and Volume Properties
Accessible surface: 705.285	Positive charged surface: 396.892	Negative charged surface: 308.393	Volume: 383.5
Hydrophobic surface: 606.701	Hydrophilic surface: 98.584

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

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Ions/Tautomers related molecules: no related molecules available.