MMsINC Database Search


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MMsINC code: MMs00752098

Type: Neutral
Formula: C₂₅H₁₉ClN₂O₂

SMILES:

Clc1ccc(\N=C\c2c3c(cc(C(=O)Nc4ccccc4C)c2O)cccc3)cc1

InChI:

InChI=1/C25H19ClN2O2/c1-16-6-2-5-9-23(16)28-25(30)21-14-17-7-3-4-8-20(17)22(24(21)29)15-27-19-12-10-18(26)11-13-19/h2-15,29H,1H3,(H,28,30)/b27-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.699 kcal/mol

Physical Properties
Molecular Weight: 414.892 g/mol	logS: -7.6903	SlogP: 6.51012	Reactive groups: 0

Topological Properties
Globularity: 0.0224656	Sterimol/B1: 2.23969	Sterimol/B2: 3.61862	Sterimol/B3: 6.43571
Sterimol/B4: 6.67002	Sterimol/L: 19.7776

Surface and Volume Properties
Accessible surface: 691.692	Positive charged surface: 351.604	Negative charged surface: 329.526	Volume: 389.875
Hydrophobic surface: 629.622	Hydrophilic surface: 62.07

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.