MMsINC Database Search


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MMsINC code: MMs01688844

Type: Neutral
Formula: C₂₃H₁₉ClN₂O

SMILES:

Clc1ccc(cc1)C(=O)NCC(c1ccccc1)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C23H19ClN2O/c24-18-12-10-17(11-13-18)23(27)26-14-20(16-6-2-1-3-7-16)21-15-25-22-9-5-4-8-19(21)22/h1-13,15,20,25H,14H2,(H,26,27)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2524 kcal/mol

Physical Properties
Molecular Weight: 374.871 g/mol	logS: -6.02703	SlogP: 5.3832	Reactive groups: 0

Topological Properties
Globularity: 0.14143	Sterimol/B1: 2.53617	Sterimol/B2: 3.92857	Sterimol/B3: 4.1938
Sterimol/B4: 8.25718	Sterimol/L: 18.3064

Surface and Volume Properties
Accessible surface: 647.221	Positive charged surface: 312.475	Negative charged surface: 329.384	Volume: 360.875
Hydrophobic surface: 568.073	Hydrophilic surface: 79.148

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.